CAS 41680-34-6 3-amino-1H-pyrazole-4-carboxylic acid (HCID 96774)

Substructure search Find similar structures

Basic information

CAS: 41680-34-6
Standard SMILES: Nc1[nH]ncc1C(=O)O
InChIKey: KMRVTZLKQPFHFS-UHFFFAOYSA-N
Molecular formula: C4H5N3O2
Average molar mass: 127.1 g/mol
Monoisotopic mass: 127.0381764

Overview

structure in first source

Names & identifiers

Preferred name: 3-amino-1H-pyrazole-4-carboxylic acid
IUPAC: 5-amino-1H-pyrazole-4-carboxylic acid
English name: 3-Aminopyrazole-4-carboxylic acid
Molecular formula: C4H5N3O2
Molecular weight: 127.1

Names & synonyms

41680-34-63-Aminopyrazole-4-carboxylic acid3-Amino-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 3-amino-3-Amino-4-carboxypyrazole0XI8D7H29ZNSC-89246DTXSID60194494RefChem:929993-APCADTXCID70116985255-493-7

Show more names

RARECHEM AL BO 0208Allopurinol Impurity 93-amino-4-pyrazolecarboxylicaci5-AMINO-4-PYRAZOLECARBOXYLIC ACID3-amino-1h-pyrazole-4-carboxylicaci

5-amino-1H-pyrazole-4-carboxylic acid3-Amino-4-pyrazolecarboxylic acid1261160-88-6MFCD0000523924447-68-54-Pyrazolecarboxylic acid, 3-amino-Pyrazole-4-carboxylic acid, 3-amino-WLN: T5MNJ CZ DVQ

Database identifiers

CAS: 41680-34-6
PubChem CID: 96774
DTXSID: DTXSID60194494
UNII: 0XI8D7H29Z
EC Number: 255-493-7
Nikkaji

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 92 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 135 °C · 135 °C (dec.) (lit.)
Boiling point: 235.85 °C · 235.85°C (rough estimate)
Density: 1.4748 · 1.4748 (rough estimate)
refractive index: 1.5 · 1.5000 (estimate)
storage temp.: 2 · 2-8°C
form: powder
pka: 15.28 · 15.28±0.50(Predicted)
color: White
InChI: InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)
InChIKey: KMRVTZLKQPFHFS-UHFFFAOYSA-N
SMILES: N1C=C(C(O)=O)C(N)=N1
CAS DataBase Reference: 41680 · 41680-34-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 0 XI8D7H29Z · 0XI8D7H29Z
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: UQ6390000
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Amino-1H-pyrazole-4-carboxylic Acid, is a heterocyclic building block used for the synthesis of more complex pharmaceutical and biologically active compounds, including inhibitors. It can be used for the preparation of some impurities and/or degradation products of Zaleplon (Z145000), and also for Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.