反应SMILES:O=[N+]([O-])c1ccc(-c2ccn[nH]2)cc1
HCID2737071

3-(4-Nitrophenyl)-1H-pyrazole

5-(4-nitrophenyl)-1H-pyrazole

C9H7N3O2189.17 g/molCAS 20583-31-7

IDENTITY

结构与身份

标准SMILES
O=[N+]([O-])c1ccc(-c2ccn[nH]2)cc1
InChIKey
IPIYADCDDIUVPS-UHFFFAOYSA-N
分子式
C9H7N3O2
平均分子量
189.17 g/mol
单同位素质量
189.05382648

COMPUTED

结构计算性质

已同步
XLogP
1.7
极性表面积
74.5 Ų
氢键供体
1
氢键受体
3
可旋转键
1
重原子
14
形式电荷
0
复杂度
209

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

来源:PubChem
Hazard Classes and Categories

Acute Tox. 4 (33.3%);Acute Tox. 4 (33.3%);Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);Acute Tox. 4 (33.3%);STOT SE 3 (100%)

ALIASES

名称与别名

共 43 条
3-(4-nitrophenyl)-1H-pyrazole20583-31-73-(4-Nitrophenyl)pyrazole1H-PYRAZOLE, 3-(4-NITROPHENYL)-K0B6P40GV5UNII-K0B6P40GV5DTXSID10371814RefChem:92485DTXCID70322847IPIYADCDDIUVPS-UHFFFAOYSA-N5-(4-nitrophenyl)-1H-pyrazoleMFCD006658593-(4-nitro-phenyl)-1h-pyrazole5-(4-NITROPHENYL)PYRAZOLE5-(4-Nitro-phenyl)-1H-pyrazolep-nitrophenylpyrazole3-(4-nitrophenyl)-pyrazoleCHEMBL264950SCHEMBL3014712SCHEMBL4306926

REACTIONS

参与反应

7
HRID28915

uspto-grants-2008_09

作为反应物
HRID 28915 方程式

uspto-grants-2008_09 · 10.6084/m9.figshare.5104873.v1 · US07419988B2

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HRID936395

Validation data from https://doi.org/10.1039/C8SC04228D

作为反应物
HRID 936395 方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID1180874

uspto-grants-2007_10

作为反应物
HRID 1180874 方程式

uspto-grants-2007_10 · 10.6084/m9.figshare.5104873.v1 · US07282588B2

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HRID1251467

uspto-grants-2002_01

作为反应物
HRID 1251467 方程式

uspto-grants-2002_01 · 10.6084/m9.figshare.5104873.v1 · US06342516B1

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HRID1541847

Training data from https://doi.org/10.1039/C8SC04228D (1/10)

作为反应物
HRID 1541847 方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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HRID1727746

uspto-grants-2009_02

作为反应物
HRID 1727746 方程式

uspto-grants-2009_02 · 10.6084/m9.figshare.5104873.v1 · US07495102B2

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HRID1821227

uspto-grants-2009_10

作为反应物
HRID 1821227 方程式

uspto-grants-2009_10 · 10.6084/m9.figshare.5104873.v1 · US07605266B2

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