1H-Pyrazole-3-carboxylicacid,4-amino-,methylester(9ci)

C₅H₇N₃O₂CAS 360056-45-7141.13 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₅H₇N₃O₂
Molar mass: 141.13 g/mol
Exact mass: 141.0538 Da
logP: -0.22Crippen estimate
Polar surface area: 81.0 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

360056-45-7

SMILES

COC(=O)C1=C(C=NN1)N

InChIKey

UYWFTIKDUFKYJS-UHFFFAOYSA-N

InChI

InChI=1S/C5H7N3O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,6H2,1H3,(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Methyl 4-amino-1H-pyrazole-5-carboxylate

Work with 1H-Pyrazole-3-carboxylicacid,4-amino-,methylester(9ci)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 4-bromo-1H-pyrazole-3-carboxylate81190-89-861 % similar Methyl 4-nitro-1H-pyrazole-5-carboxylate138786-86-454 % similar Methyl 4-aminopyridine-3-carboxylate16135-36-748 % similar 3-Amino-isonicotinic acid methyl ester55279-30-648 % similar Methyl 1H-indazole-6-carboxylate170487-40-845 % similar Methyl anthranilate134-20-345 % similar Methyl 1H-pyrazole-3-carboxylate15366-34-445 % similar Methyl 1,2,3-triazole-4-carboxylate4967-77-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dimethyl-4-nitropyrazole14531-55-6 6-Amino-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione21236-97-5 6-Amino-1-methyluracil2434-53-9 Dimetridazole551-92-8 2-Amino-5-methyl-4,6(1H,5H)-pyrimidinedione55477-35-5 3-(1H-1,2,4-Triazol-1-yl)propanoic acid76686-84-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook