3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid

C18H15N3O3 — CID 164611449

IUPAC3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccn[nH]3)c2)cc1
InChIInChI=1S/C18H15N3O3/c1-11-2-4-12(5-3-11)17(22)20-15-9-13(16-6-7-19-21-16)8-14(10-15)18(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyKVTUKRKUQKPIDJ-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.34
Rot. Bonds4

About 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid

3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid (PubChem CID 164611449) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid
PubChem CID164611449
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccn[nH]3)c2)cc1
InChIInChI=1S/C18H15N3O3/c1-11-2-4-12(5-3-11)17(22)20-15-9-13(16-6-7-19-21-16)8-14(10-15)18(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyKVTUKRKUQKPIDJ-UHFFFAOYSA-N
XLogP3.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid (CID 164611449) is 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccn[nH]3)c2)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid?
The InChIKey is KVTUKRKUQKPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11-2-4-12(5-3-11)17(22)20-15-9-13(16-6-7-19-21-16)8-14(10-15)18(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid?
3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid is sourced from PubChem (CID 164611449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).