3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid

C19H17N3O3 — CID 75445007

IUPAC3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccccc2Cn2cccn2)c1
InChIInChI=1S/C19H17N3O3/c23-18(20-12-14-5-3-7-15(11-14)19(24)25)17-8-2-1-6-16(17)13-22-10-4-9-21-22/h1-11H,12-13H2,(H,20,23)(H,24,25)
InChIKeyCZROVHCSQIDMCI-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.56
Rot. Bonds6

About 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid

3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid (PubChem CID 75445007) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid
PubChem CID75445007
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccccc2Cn2cccn2)c1
InChIInChI=1S/C19H17N3O3/c23-18(20-12-14-5-3-7-15(11-14)19(24)25)17-8-2-1-6-16(17)13-22-10-4-9-21-22/h1-11H,12-13H2,(H,20,23)(H,24,25)
InChIKeyCZROVHCSQIDMCI-UHFFFAOYSA-N
XLogP2.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
CID 142326100
N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 56909821
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)pyridine-3-carboxamide
CID 56502575
3-(2,2-dimethylpropanoylamino)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35855226
3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
CID 108745436
(2S)-2-amino-3,3-dimethyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119744700
4-bromo-2-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55953897

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid (CID 75445007) is 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccccc2Cn2cccn2)c1.
What is the InChIKey of 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid?
The InChIKey is CZROVHCSQIDMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18(20-12-14-5-3-7-15(11-14)19(24)25)17-8-2-1-6-16(17)13-22-10-4-9-21-22/h1-11H,12-13H2,(H,20,23)(H,24,25).
What are the key properties of 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid?
3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 75445007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).