2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C31H32F3N3O4S — CID 69290066

IUPAC2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C)C(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-3-4-6-9-22-12-14-24(15-13-22)27-21-29(31(32,33)34)35-37(27)25-16-18-26(19-17-25)42(40,41)36(2)28(30(38)39)20-23-10-7-5-8-11-23/h5,7-8,10-19,21,28H,3-4,6,9,20H2,1-2H3,(H,38,39)
InChIKeyRQDQPMLFGZGDCD-UHFFFAOYSA-N
MW599.68 g/mol
LogP6.61
Rot. Bonds12

About 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid

2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 69290066) has the molecular formula C31H32F3N3O4S and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID69290066
Molecular FormulaC31H32F3N3O4S
Molecular Weight599.68 g/mol
Exact Mass599.21
IUPAC Name2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C)C(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-3-4-6-9-22-12-14-24(15-13-22)27-21-29(31(32,33)34)35-37(27)25-16-18-26(19-17-25)42(40,41)36(2)28(30(38)39)20-23-10-7-5-8-11-23/h5,7-8,10-19,21,28H,3-4,6,9,20H2,1-2H3,(H,38,39)
InChIKeyRQDQPMLFGZGDCD-UHFFFAOYSA-N
XLogP6.61
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 69290066) is 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid is CCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(C)C(Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is RQDQPMLFGZGDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4S/c1-3-4-6-9-22-12-14-24(15-13-22)27-21-29(31(32,33)34)35-37(27)25-16-18-26(19-17-25)42(40,41)36(2)28(30(38)39)20-23-10-7-5-8-11-23/h5,7-8,10-19,21,28H,3-4,6,9,20H2,1-2H3,(H,38,39).
What are the key properties of 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 599.68 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[5-(4-pentylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69290066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).