4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C21H14ClF3N4O2 — CID 162533007

IUPAC4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)nc1N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H14ClF3N4O2/c22-14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)11-29(28-17)18-15(19(30)31)10-26-20(27-18)21(23,24)25/h1-10,16H,11H2,(H,30,31)/t16-/m1/s1
InChIKeyOWGQHPJDJDQEAL-MRXNPFEDSA-N
MW446.82 g/mol
LogP4.86
Rot. Bonds4

About 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 162533007) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID162533007
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Name4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)nc1N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H14ClF3N4O2/c22-14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)11-29(28-17)18-15(19(30)31)10-26-20(27-18)21(23,24)25/h1-10,16H,11H2,(H,30,31)/t16-/m1/s1
InChIKeyOWGQHPJDJDQEAL-MRXNPFEDSA-N
XLogP4.86
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162385658
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 162385610
methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
CID 162385575
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162533006
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162533005
ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162532993
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162385568
methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162533012
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
CID 155321429
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
CID 141187695
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 162533007) is 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(C(F)(F)F)nc1N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is OWGQHPJDJDQEAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c22-14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)11-29(28-17)18-15(19(30)31)10-26-20(27-18)21(23,24)25/h1-10,16H,11H2,(H,30,31)/t16-/m1/s1.
What are the key properties of 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 446.82 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 162533007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).