5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid

C12H11N3O4 — CID 82365357

IUPAC5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)c1ccccc1-n1ncc(C(=O)O)c1N
InChIInChI=1S/C12H11N3O4/c1-19-12(18)7-4-2-3-5-9(7)15-10(13)8(6-14-15)11(16)17/h2-6H,13H2,1H3,(H,16,17)
InChIKeyBFKJNMBCOVPPLW-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.94
Rot. Bonds3

About 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid

5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82365357) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
PubChem CID82365357
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)c1ccccc1-n1ncc(C(=O)O)c1N
InChIInChI=1S/C12H11N3O4/c1-19-12(18)7-4-2-3-5-9(7)15-10(13)8(6-14-15)11(16)17/h2-6H,13H2,1H3,(H,16,17)
InChIKeyBFKJNMBCOVPPLW-UHFFFAOYSA-N
XLogP0.94
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82361151
methyl 5-amino-1-(2-ethylphenyl)pyrazole-4-carboxylate
CID 82365421
5-amino-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 82365365
2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
CID 3376847
methyl 2-(4-aminopyrazol-1-yl)benzoate
CID 131512401
1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365533
methyl 5-amino-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
CID 75357925
5-amino-1-(2,4-dimethoxyphenyl)pyrazole-4-carboxylic acid
CID 82365358
methyl 5-amino-1-(5-chloro-2-hydroxyphenyl)pyrazole-4-carboxylate
CID 82365471
methyl 5-amino-1-[4-(2,3-dihydroindole-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363467
5-amino-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 14118804
5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
CID 82361330

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid (CID 82365357) is 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid is COC(=O)c1ccccc1-n1ncc(C(=O)O)c1N.
What is the InChIKey of 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is BFKJNMBCOVPPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-12(18)7-4-2-3-5-9(7)15-10(13)8(6-14-15)11(16)17/h2-6H,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82365357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).