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

C14H16BrFN2O — CID 59281368

IUPAC3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol
SMILESCc1nn(CC(C)CO)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C14H16BrFN2O/c1-9(8-19)7-18-14(13(15)10(2)17-18)11-3-5-12(16)6-4-11/h3-6,9,19H,7-8H2,1-2H3
InChIKeyKRHMDFATOHDAFB-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.39
Rot. Bonds4

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

3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol (PubChem CID 59281368) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol
PubChem CID59281368
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol
SMILESCc1nn(CC(C)CO)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C14H16BrFN2O/c1-9(8-19)7-18-14(13(15)10(2)17-18)11-3-5-12(16)6-4-11/h3-6,9,19H,7-8H2,1-2H3
InChIKeyKRHMDFATOHDAFB-UHFFFAOYSA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol (CID 59281368) is 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol is Cc1nn(CC(C)CO)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol?
The InChIKey is KRHMDFATOHDAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c1-9(8-19)7-18-14(13(15)10(2)17-18)11-3-5-12(16)6-4-11/h3-6,9,19H,7-8H2,1-2H3.
What are the key properties of 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol?
3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol has a molecular weight of 327.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 59281368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).