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

C19H23F3N2O4 — CID 1079190

IUPAC[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C(C3CCCCC3)C[C@]2(O)C(F)(F)F)cc1OC
InChIInChI=1S/C19H23F3N2O4/c1-27-15-9-8-13(10-16(15)28-2)17(25)24-18(26,19(20,21)22)11-14(23-24)12-6-4-3-5-7-12/h8-10,12,26H,3-7,11H2,1-2H3/t18-/m0/s1
InChIKeyAAPTZMAIRAYSSA-SFHVURJKSA-N
MW400.40 g/mol
LogP3.74
Rot. Bonds4

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

[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 1079190) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID1079190
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C(C3CCCCC3)C[C@]2(O)C(F)(F)F)cc1OC
InChIInChI=1S/C19H23F3N2O4/c1-27-15-9-8-13(10-16(15)28-2)17(25)24-18(26,19(20,21)22)11-14(23-24)12-6-4-3-5-7-12/h8-10,12,26H,3-7,11H2,1-2H3/t18-/m0/s1
InChIKeyAAPTZMAIRAYSSA-SFHVURJKSA-N
XLogP3.74
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1231719
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1079197
(4-chlorophenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2881876
[(5R)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 1364904
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
(3,4-dimethoxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1079188
(2-chloro-4-methylphenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2959339
1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1282253
1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 94798233
[(5S)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2,5-dichlorophenyl)methanone
CID 27520023
(2-bromophenyl)-[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40622435
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 1079190) is [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2N=C(C3CCCCC3)C[C@]2(O)C(F)(F)F)cc1OC.
What is the InChIKey of [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is AAPTZMAIRAYSSA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-27-15-9-8-13(10-16(15)28-2)17(25)24-18(26,19(20,21)22)11-14(23-24)12-6-4-3-5-7-12/h8-10,12,26H,3-7,11H2,1-2H3/t18-/m0/s1.
What are the key properties of [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 400.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 1079190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).