3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid

C13H13N3O3 — CID 60894251

IUPAC3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
SMILESCn1nccc1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c1-16-11(5-6-15-16)12(17)14-8-9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,14,17)(H,18,19)
InChIKeyPOFMQYKRBWTYIL-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.05
Rot. Bonds4

About 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid

3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 60894251) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
PubChem CID60894251
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
SMILESCn1nccc1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c1-16-11(5-6-15-16)12(17)14-8-9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,14,17)(H,18,19)
InChIKeyPOFMQYKRBWTYIL-UHFFFAOYSA-N
XLogP1.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 76977810
3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906079
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[(4-hydroxyphenyl)methyl]-2-methylpyrazole-3-carboxamide
CID 113228891
3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 60893878
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
3-[(furan-3-carbonylamino)methyl]benzoic acid
CID 60894235
2-methyl-N-(1H-pyrrol-3-ylmethyl)pyrazole-3-carboxamide
CID 106385466
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
N-[[4-(dimethylamino)phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 110467140

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid (CID 60894251) is 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid is Cn1nccc1C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is POFMQYKRBWTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-11(5-6-15-16)12(17)14-8-9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid?
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 60894251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).