2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid

C12H11N3O3 — CID 64781141

IUPAC2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
SMILESCNC(=O)c1ccn(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C12H11N3O3/c1-13-11(16)9-6-7-15(14-9)10-5-3-2-4-8(10)12(17)18/h2-7H,1H3,(H,13,16)(H,17,18)
InChIKeyMPCHHINYSBLOLJ-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.93
Rot. Bonds3

About 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid

2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid (PubChem CID 64781141) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
PubChem CID64781141
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
SMILESCNC(=O)c1ccn(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C12H11N3O3/c1-13-11(16)9-6-7-15(14-9)10-5-3-2-4-8(10)12(17)18/h2-7H,1H3,(H,13,16)(H,17,18)
InChIKeyMPCHHINYSBLOLJ-UHFFFAOYSA-N
XLogP0.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
CID 64780767
1-[2-[(1R)-1-hydroxyethyl]phenyl]-N-methylpyrazole-3-carboxamide
CID 79001114
N-methyl-1-[2-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide
CID 64781367
1-[2-(1-aminopropyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 112678365
1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 114879828
3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
CID 64783070
1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide
CID 79519509
1-[2-(1-aminoethyl)-3-fluorophenyl]-N-methylpyrazole-3-carboxamide
CID 64780581
1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 64781543
5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid
CID 64780177
1-(2-amino-4-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 64782075
1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide
CID 64780765

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid (CID 64781141) is 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid is CNC(=O)c1ccn(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid?
The InChIKey is MPCHHINYSBLOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-13-11(16)9-6-7-15(14-9)10-5-3-2-4-8(10)12(17)18/h2-7H,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid?
2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 64781141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).