4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid

C19H17N3O3 — CID 155537339

IUPAC4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid
SMILESCn1nc(-c2ccccc2)cc1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17N3O3/c1-22-17(11-16(21-22)14-5-3-2-4-6-14)18(23)20-12-13-7-9-15(10-8-13)19(24)25/h2-11H,12H2,1H3,(H,20,23)(H,24,25)
InChIKeyJHOWUMTYCHRFQN-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.72
Rot. Bonds5

About 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid

4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid (PubChem CID 155537339) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid
PubChem CID155537339
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid
SMILESCn1nc(-c2ccccc2)cc1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17N3O3/c1-22-17(11-16(21-22)14-5-3-2-4-6-14)18(23)20-12-13-7-9-15(10-8-13)19(24)25/h2-11H,12H2,1H3,(H,20,23)(H,24,25)
InChIKeyJHOWUMTYCHRFQN-UHFFFAOYSA-N
XLogP2.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid (CID 155537339) is 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid is Cn1nc(-c2ccccc2)cc1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid?
The InChIKey is JHOWUMTYCHRFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-22-17(11-16(21-22)14-5-3-2-4-6-14)18(23)20-12-13-7-9-15(10-8-13)19(24)25/h2-11H,12H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid?
4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 155537339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).