1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide

HCID 2754492

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 139756-01-7
표준 SMILES: CCCc1nn(C)c(C(N)=O)c1[N+](=O)[O-]
InChIKey: BMLPAJIEDKJHSB-UHFFFAOYSA-N
분자식: C8H12N4O3
평균 분자량: 212.21 g/mol
단동위원소 질량: 212.09094024

이름 및 식별자

우선 이름: 1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide
IUPAC: 1-methyl-4-nitro-3-propylpyrazole-5-carboxamide
영어명: 1-Methyl-4-nitro-3-propyl-(1H)-pyrazole-5-carboxamide
분자식: C8H12N4O3
분자량: 212.21

이름 및 동의어

139756-01-71-methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide1-Methyl-4-nitro-3-propylpyrazole-5-carboxamideSildenafil amideUNII-7Y5R094CF57Y5R094CF5DTXSID80373027EC 423-960-6RefChem:76316DTXCID80324059423-960-61-Methyl-4-nitro-3-propyl-(1H)-pyrazole-5-carboxamide

이름 더 보기

Methisosildenafil Impurity 165-Carbamoyl-1-methyl-4-nitro-3-propylpyrazole2-methyl-4-nitro-5-propyl-3-pyrazolecarboxamide1-Methyl-3-Propyl-4-Nitro-5-Carboxamide Pyrazole1-methyl-4-nitro-3-propyl-1H-5-pyrazole carboxamide1H-Pyrazole-5-carboxamide,1-methyl-4-nitro-3-propyl-1-METHYL-4-NITRO-3-PROPLY-1H-PYRAZOLE-5- CARBOXAMIDE1-Methyl-3-Propyl-4-Nitro-5-Carboxamide-(1H)-Pyrazole

2-methyl-4-nitro-5-propylpyrazole-3-carboxamide1H-Pyrazole-5-carboxamide, 1-methyl-4-nitro-3-propyl-MFCD022531961H-Pyrazole-5-carboxamide, 1-methyl-4-nitro-3-propyl-; 1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide; 1-Methyl-4-nitro-3-propylpyrazole-5-carboxamideSCHEMBL1452Oprea1_245915MLS000723804CHEMBL1509194

데이터베이스 식별자

CAS: 139756-01-7
PubChem CID: 2754492
DTXSID: DTXSID80373027
ChEMBL: CHEMBL1509194
UNII: 7Y5R094CF5
EC Number: 423-960-6、604-159-2
Nikkaji: J1.557.985D

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 107 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 265

실험 및 물리화학적 성질

Solubility31.6 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 137 to · 137.0 to 141.0 °C
끓는 점: 334.6 · 334.6±42.0 °C(Predicted)
밀도: 1.45 · 1.45±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 14.62 · 14.62±0.50(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C8H12N4O3/c1-3-4-5-6(12(14)15)7(8(9)13)11(2)10-5/h3-4H2,1-2H3,(H2,9,13)
InChIKey: BMLPAJIEDKJHSB-UHFFFAOYSA-N
SMILES: N1(C)C(C(N)=O)=C([N+]([O-])=O)C(CCC)=N1

화학적 성질

Off-White to Light Brown Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P301+P317, P319, P330, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P273, P301+P317, P319, P330, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 30-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8458

Hazard Classes and Categories · 3건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

안전 데이터

HS 번호: 2933.19.9000

화학 및 산업

응용 분야

용도Intermediate in the production of Sildenafil.

상·하류 제품 정보

상류 원료

1-METHYL-4-NITRO-3-PROPYL-1H-PYRAZOLE-5-CARBOXYLIC ACID

공급사100 곳

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

화합물 노트

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