3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid

C11H10N4O3 — CID 112579525

IUPAC3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid
SMILESNC(=O)c1cnn(-c2c(N)cccc2C(=O)O)c1
InChIInChI=1S/C11H10N4O3/c12-8-3-1-2-7(11(17)18)9(8)15-5-6(4-14-15)10(13)16/h1-5H,12H2,(H2,13,16)(H,17,18)
InChIKeyXTGKRIMAPYBORX-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.25
Rot. Bonds3

About 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid

3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid (PubChem CID 112579525) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid
PubChem CID112579525
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid
SMILESNC(=O)c1cnn(-c2c(N)cccc2C(=O)O)c1
InChIInChI=1S/C11H10N4O3/c12-8-3-1-2-7(11(17)18)9(8)15-5-6(4-14-15)10(13)16/h1-5H,12H2,(H2,13,16)(H,17,18)
InChIKeyXTGKRIMAPYBORX-UHFFFAOYSA-N
XLogP0.25
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbamoylpyrazol-1-yl)-3-fluorobenzoic acid
CID 64783087
1-(6-amino-2,3-difluorophenyl)pyrazole-4-carboxamide
CID 64782710
2-(4-carbamoylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 64782904
3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540953
2-(4-carbamoylpyrazol-1-yl)quinoline-5-carboxylic acid
CID 64781781
5-amino-6-(4-carbamoylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 114408305
2-(4-carbamoylpyrazol-1-yl)quinoline-3-carboxylic acid
CID 64781219
1-(4-amino-2,6-difluorophenyl)pyrazole-4-carboxamide
CID 64780820
1-[2-(aminomethyl)-6-fluorophenyl]pyrazole-4-carboxamide
CID 114069150
1-(5,6-diamino-2-pyridinyl)pyrazole-4-carboxamide
CID 79827053
5-(4-carbamoylpyrazol-1-yl)furan-2-carboxylic acid
CID 64782902
methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 115935524

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid?
The IUPAC name of 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid (CID 112579525) is 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid is NC(=O)c1cnn(-c2c(N)cccc2C(=O)O)c1.
What is the InChIKey of 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid?
The InChIKey is XTGKRIMAPYBORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-8-3-1-2-7(11(17)18)9(8)15-5-6(4-14-15)10(13)16/h1-5H,12H2,(H2,13,16)(H,17,18).
What are the key properties of 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid?
3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid has a molecular weight of 246.23 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 112579525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).