4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol

C10H12BrF3N2O — CID 67003970

IUPAC4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol
SMILESOC1CCC(n2ncc(Br)c2C(F)(F)F)CC1
InChIInChI=1S/C10H12BrF3N2O/c11-8-5-15-16(9(8)10(12,13)14)6-1-3-7(17)4-2-6/h5-7,17H,1-4H2
InChIKeyDNJBCFMGPOSHBF-UHFFFAOYSA-N
MW313.12 g/mol
LogP3.14
Rot. Bonds1

About 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol

4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 67003970) has the molecular formula C10H12BrF3N2O and a molecular weight of 313.12 g/mol. Its IUPAC name is 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol
PubChem CID67003970
Molecular FormulaC10H12BrF3N2O
Molecular Weight313.12 g/mol
Exact Mass312.01
IUPAC Name4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol
SMILESOC1CCC(n2ncc(Br)c2C(F)(F)F)CC1
InChIInChI=1S/C10H12BrF3N2O/c11-8-5-15-16(9(8)10(12,13)14)6-1-3-7(17)4-2-6/h5-7,17H,1-4H2
InChIKeyDNJBCFMGPOSHBF-UHFFFAOYSA-N
XLogP3.14
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol (CID 67003970) is 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol is OC1CCC(n2ncc(Br)c2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is DNJBCFMGPOSHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O/c11-8-5-15-16(9(8)10(12,13)14)6-1-3-7(17)4-2-6/h5-7,17H,1-4H2.
What are the key properties of 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol?
4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 313.12 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 67003970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).