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

C18H21F3N2O3 — CID 1120201

IUPAC[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)C2CCCCC2)c1
InChIInChI=1S/C18H21F3N2O3/c1-26-14-9-5-6-12(10-14)16(24)23-17(25,13-7-3-2-4-8-13)11-15(22-23)18(19,20)21/h5-6,9-10,13,25H,2-4,7-8,11H2,1H3/t17-/m0/s1
InChIKeyMJABNKDAIWYTLS-KRWDZBQOSA-N
MW370.37 g/mol
LogP3.73
Rot. Bonds3

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

[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 1120201) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID1120201
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)C2CCCCC2)c1
InChIInChI=1S/C18H21F3N2O3/c1-26-14-9-5-6-12(10-14)16(24)23-17(25,13-7-3-2-4-8-13)11-15(22-23)18(19,20)21/h5-6,9-10,13,25H,2-4,7-8,11H2,1H3/t17-/m0/s1
InChIKeyMJABNKDAIWYTLS-KRWDZBQOSA-N
XLogP3.73
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methoxyphenyl)methanone
CID 829921
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147101
[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 3947386
[5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3838990
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147098
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7182298
[(5R)-5-hydroxy-3-pyridin-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7407967
[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3129119
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(4-cycloheptylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 113074909

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone (CID 1120201) is [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)C2CCCCC2)c1.
What is the InChIKey of [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is MJABNKDAIWYTLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-26-14-9-5-6-12(10-14)16(24)23-17(25,13-7-3-2-4-8-13)11-15(22-23)18(19,20)21/h5-6,9-10,13,25H,2-4,7-8,11H2,1H3/t17-/m0/s1.
What are the key properties of [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
[(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 370.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-cyclohexyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 1120201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).