4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol

C14H13BrF4N2O — CID 59281583

IUPAC4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol
SMILESCc1nn(CCC(O)C(F)(F)F)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C14H13BrF4N2O/c1-8-12(15)13(9-2-4-10(16)5-3-9)21(20-8)7-6-11(22)14(17,18)19/h2-5,11,22H,6-7H2,1H3
InChIKeyQWTGOZPTWZHSSB-UHFFFAOYSA-N
MW381.17 g/mol
LogP4.07
Rot. Bonds4

About 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol

4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 59281583) has the molecular formula C14H13BrF4N2O and a molecular weight of 381.17 g/mol. Its IUPAC name is 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID59281583
Molecular FormulaC14H13BrF4N2O
Molecular Weight381.17 g/mol
Exact Mass380.01
IUPAC Name4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol
SMILESCc1nn(CCC(O)C(F)(F)F)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C14H13BrF4N2O/c1-8-12(15)13(9-2-4-10(16)5-3-9)21(20-8)7-6-11(22)14(17,18)19/h2-5,11,22H,6-7H2,1H3
InChIKeyQWTGOZPTWZHSSB-UHFFFAOYSA-N
XLogP4.07
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol (CID 59281583) is 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol is Cc1nn(CCC(O)C(F)(F)F)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is QWTGOZPTWZHSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF4N2O/c1-8-12(15)13(9-2-4-10(16)5-3-9)21(20-8)7-6-11(22)14(17,18)19/h2-5,11,22H,6-7H2,1H3.
What are the key properties of 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol?
4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 381.17 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 59281583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).