2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol

C21H25F3N2O — CID 91375907

IUPAC2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol
SMILESCC1=C(CCc2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)C(C)(C)CCC1O
InChIInChI=1S/C21H25F3N2O/c1-13-17(20(2,3)10-9-19(13)27)8-7-16-12-18(26-25-16)14-5-4-6-15(11-14)21(22,23)24/h4-6,11-12,19,27H,7-10H2,1-3H3,(H,25,26)
InChIKeyWFPNSDHZYQVQFO-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.53
Rot. Bonds4

About 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol

2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol (PubChem CID 91375907) has the molecular formula C21H25F3N2O and a molecular weight of 378.44 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol
PubChem CID91375907
Molecular FormulaC21H25F3N2O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol
SMILESCC1=C(CCc2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)C(C)(C)CCC1O
InChIInChI=1S/C21H25F3N2O/c1-13-17(20(2,3)10-9-19(13)27)8-7-16-12-18(26-25-16)14-5-4-6-15(11-14)21(22,23)24/h4-6,11-12,19,27H,7-10H2,1-3H3,(H,25,26)
InChIKeyWFPNSDHZYQVQFO-UHFFFAOYSA-N
XLogP5.53
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol?
The IUPAC name of 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol (CID 91375907) is 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol?
The canonical SMILES for 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol is CC1=C(CCc2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)C(C)(C)CCC1O.
What is the InChIKey of 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol?
The InChIKey is WFPNSDHZYQVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O/c1-13-17(20(2,3)10-9-19(13)27)8-7-16-12-18(26-25-16)14-5-4-6-15(11-14)21(22,23)24/h4-6,11-12,19,27H,7-10H2,1-3H3,(H,25,26).
What are the key properties of 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol?
2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol has a molecular weight of 378.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[2-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 91375907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).