(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

C26H19ClF3N3O3 — CID 58718049

IUPAC(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C26H19ClF3N3O3/c27-19-10-12-20(13-11-19)33-23(26(28,29)30)21(15-31-33)24(34)32-22(25(35)36)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,15,22H,14H2,(H,32,34)(H,35,36)/t22-/m0/s1
InChIKeyBXLWRLRWUNWPQW-QFIPXVFZSA-N
MW513.90 g/mol
LogP5.64
Rot. Bonds7

About (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58718049) has the molecular formula C26H19ClF3N3O3 and a molecular weight of 513.90 g/mol. Its IUPAC name is (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58718049
Molecular FormulaC26H19ClF3N3O3
Molecular Weight513.90 g/mol
Exact Mass513.11
IUPAC Name(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C26H19ClF3N3O3/c27-19-10-12-20(13-11-19)33-23(26(28,29)30)21(15-31-33)24(34)32-22(25(35)36)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,15,22H,14H2,(H,32,34)(H,35,36)/t22-/m0/s1
InChIKeyBXLWRLRWUNWPQW-QFIPXVFZSA-N
XLogP5.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 58717776
1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 97238123
methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 86592794
2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid
CID 175244826
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119165926
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90928285
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
1-(4-chlorophenyl)-N'-(2-methylbenzoyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 55454920
1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52681875
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119236703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58718049) is (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is BXLWRLRWUNWPQW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H19ClF3N3O3/c27-19-10-12-20(13-11-19)33-23(26(28,29)30)21(15-31-33)24(34)32-22(25(35)36)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,15,22H,14H2,(H,32,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 513.90 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58718049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).