[1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol

C17H21F3N2O — CID 68912077

IUPAC[1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol
SMILESCCCCCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CO
InChIInChI=1S/C17H21F3N2O/c1-2-3-4-5-10-22-15(12-23)11-16(21-22)13-6-8-14(9-7-13)17(18,19)20/h6-9,11,23H,2-5,10,12H2,1H3
InChIKeyZHYOHEJQSMHGGS-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.64
Rot. Bonds7

About [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol

[1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol (PubChem CID 68912077) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol
PubChem CID68912077
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name[1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol
SMILESCCCCCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CO
InChIInChI=1S/C17H21F3N2O/c1-2-3-4-5-10-22-15(12-23)11-16(21-22)13-6-8-14(9-7-13)17(18,19)20/h6-9,11,23H,2-5,10,12H2,1H3
InChIKeyZHYOHEJQSMHGGS-UHFFFAOYSA-N
XLogP4.64
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol?
The IUPAC name of [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol (CID 68912077) is [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol.
What is the SMILES notation for [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol?
The canonical SMILES for [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol is CCCCCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CO.
What is the InChIKey of [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol?
The InChIKey is ZHYOHEJQSMHGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-2-3-4-5-10-22-15(12-23)11-16(21-22)13-6-8-14(9-7-13)17(18,19)20/h6-9,11,23H,2-5,10,12H2,1H3.
What are the key properties of [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol?
[1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol has a molecular weight of 326.36 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 68912077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).