1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide

C27H22Cl2F3N3O2 — CID 59581382

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CCO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22Cl2F3N3O2/c1-16(17-6-10-19(11-7-17)27(30,31)32)33-26(37)24-21(14-15-36)25(18-8-12-20(28)13-9-18)35(34-24)23-5-3-2-4-22(23)29/h2-13,16,36H,14-15H2,1H3,(H,33,37)/t16-/m1/s1
InChIKeySWVSEMOFVGPOAO-MRXNPFEDSA-N
MW548.39 g/mol
LogP6.89
Rot. Bonds7

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide (PubChem CID 59581382) has the molecular formula C27H22Cl2F3N3O2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
PubChem CID59581382
Molecular FormulaC27H22Cl2F3N3O2
Molecular Weight548.39 g/mol
Exact Mass547.10
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CCO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22Cl2F3N3O2/c1-16(17-6-10-19(11-7-17)27(30,31)32)33-26(37)24-21(14-15-36)25(18-8-12-20(28)13-9-18)35(34-24)23-5-3-2-4-22(23)29/h2-13,16,36H,14-15H2,1H3,(H,33,37)/t16-/m1/s1
InChIKeySWVSEMOFVGPOAO-MRXNPFEDSA-N
XLogP6.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.39
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide (12m)
CID 129010782
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide
CID 127027049
5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid cyclohexylamide
CID 10367110
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-4-methylpyrazole-3-carboxamide
CID 10917163
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxybutyl)-4-methylpyrazole-3-carboxamide
CID 10961413
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-4-methylpyrazole-3-carboxamide
CID 10983017
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-hydroxyethyl)-4-methylpyrazole-3-carboxamide
CID 11037300
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-4-methylpyrazole-3-carboxamide
CID 44270369
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1H-pyrazole-3-carboxamide
CID 46224978
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1H-pyrazole-3-carboxamide
CID 46224979
Ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate
CID 155560703

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide (CID 59581382) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CCO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide?
The InChIKey is SWVSEMOFVGPOAO-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O2/c1-16(17-6-10-19(11-7-17)27(30,31)32)33-26(37)24-21(14-15-36)25(18-8-12-20(28)13-9-18)35(34-24)23-5-3-2-4-22(23)29/h2-13,16,36H,14-15H2,1H3,(H,33,37)/t16-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide has a molecular weight of 548.39 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-hydroxyethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 59581382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).