1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H19ClF3N3O2 — CID 97238123

IUPAC1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H19ClF3N3O2/c1-13(18(29)11-14-5-3-2-4-6-14)27-20(30)17-12-26-28(19(17)21(23,24)25)16-9-7-15(22)8-10-16/h2-10,12-13,18,29H,11H2,1H3,(H,27,30)/t13-,18+/m0/s1
InChIKeyKQBRDNNCJVAUDQ-SCLBCKFNSA-N
MW437.85 g/mol
LogP4.27
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 97238123) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID97238123
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H19ClF3N3O2/c1-13(18(29)11-14-5-3-2-4-6-14)27-20(30)17-12-26-28(19(17)21(23,24)25)16-9-7-15(22)8-10-16/h2-10,12-13,18,29H,11H2,1H3,(H,27,30)/t13-,18+/m0/s1
InChIKeyKQBRDNNCJVAUDQ-SCLBCKFNSA-N
XLogP4.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718049
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N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
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1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
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CID 55859853
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250293
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55675778
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46669190
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-N-[2-(3-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91583772
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 97238123) is 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)[C@H](O)Cc1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KQBRDNNCJVAUDQ-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-13(18(29)11-14-5-3-2-4-6-14)27-20(30)17-12-26-28(19(17)21(23,24)25)16-9-7-15(22)8-10-16/h2-10,12-13,18,29H,11H2,1H3,(H,27,30)/t13-,18+/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2S,3R)-3-hydroxy-4-phenylbutan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 97238123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).