3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid

C24H15ClF3N3O4 — CID 59631686

IUPAC3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H15ClF3N3O4/c25-16-3-1-2-4-18(16)31-19(12-21(30-31)24(26,27)28)13-5-7-14(8-6-13)22(33)29-17-11-15(23(34)35)9-10-20(17)32/h1-12,32H,(H,29,33)(H,34,35)
InChIKeyKXWAEKLKUSHVTA-UHFFFAOYSA-N
MW501.85 g/mol
LogP5.87
Rot. Bonds5

About 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid

3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid (PubChem CID 59631686) has the molecular formula C24H15ClF3N3O4 and a molecular weight of 501.85 g/mol. Its IUPAC name is 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid
PubChem CID59631686
Molecular FormulaC24H15ClF3N3O4
Molecular Weight501.85 g/mol
Exact Mass501.07
IUPAC Name3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H15ClF3N3O4/c25-16-3-1-2-4-18(16)31-19(12-21(30-31)24(26,27)28)13-5-7-14(8-6-13)22(33)29-17-11-15(23(34)35)9-10-20(17)32/h1-12,32H,(H,29,33)(H,34,35)
InChIKeyKXWAEKLKUSHVTA-UHFFFAOYSA-N
XLogP5.87
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid (CID 59631686) is 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid?
The InChIKey is KXWAEKLKUSHVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O4/c25-16-3-1-2-4-18(16)31-19(12-21(30-31)24(26,27)28)13-5-7-14(8-6-13)22(33)29-17-11-15(23(34)35)9-10-20(17)32/h1-12,32H,(H,29,33)(H,34,35).
What are the key properties of 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid?
3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid has a molecular weight of 501.85 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 59631686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).