(4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C17H18ClF3N2O2 — CID 1120207

IUPAC(4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@]1(O)C1CCCCC1
InChIInChI=1S/C17H18ClF3N2O2/c18-13-8-6-11(7-9-13)15(24)23-16(25,12-4-2-1-3-5-12)10-14(22-23)17(19,20)21/h6-9,12,25H,1-5,10H2/t16-/m0/s1
InChIKeyBBTYEAZKBBZOFQ-INIZCTEOSA-N
MW374.79 g/mol
LogP4.37
Rot. Bonds2

About (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 1120207) has the molecular formula C17H18ClF3N2O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID1120207
Molecular FormulaC17H18ClF3N2O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC Name(4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@]1(O)C1CCCCC1
InChIInChI=1S/C17H18ClF3N2O2/c18-13-8-6-11(7-9-13)15(24)23-16(25,12-4-2-1-3-5-12)10-14(22-23)17(19,20)21/h6-9,12,25H,1-5,10H2/t16-/m0/s1
InChIKeyBBTYEAZKBBZOFQ-INIZCTEOSA-N
XLogP4.37
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1120201
(4-chlorophenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2881876
(4-chlorophenyl)-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 2878044
[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831754
[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831751
(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone
CID 3793306
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
(4-chlorophenyl)-spiro[4,5,6,7-tetrahydro-3aH-indazole-3,1'-cyclohexane]-2-ylmethanone
CID 5176805
(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713907
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
[5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3838990
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367083

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 1120207) is (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@]1(O)C1CCCCC1.
What is the InChIKey of (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is BBTYEAZKBBZOFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClF3N2O2/c18-13-8-6-11(7-9-13)15(24)23-16(25,12-4-2-1-3-5-12)10-14(22-23)17(19,20)21/h6-9,12,25H,1-5,10H2/t16-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 374.79 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 1120207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).