3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol

C12H12BrClN2O — CID 2805424

IUPAC3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol
SMILESOCCCc1[nH]nc(-c2ccc(Cl)cc2)c1Br
InChIInChI=1S/C12H12BrClN2O/c13-11-10(2-1-7-17)15-16-12(11)8-3-5-9(14)6-4-8/h3-6,17H,1-2,7H2,(H,15,16)
InChIKeyZDUPZLZWYOIMCE-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.42
Rot. Bonds4

About 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol

3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol (PubChem CID 2805424) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol
PubChem CID2805424
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol
SMILESOCCCc1[nH]nc(-c2ccc(Cl)cc2)c1Br
InChIInChI=1S/C12H12BrClN2O/c13-11-10(2-1-7-17)15-16-12(11)8-3-5-9(14)6-4-8/h3-6,17H,1-2,7H2,(H,15,16)
InChIKeyZDUPZLZWYOIMCE-UHFFFAOYSA-N
XLogP3.42
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol?
The IUPAC name of 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol (CID 2805424) is 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol?
The canonical SMILES for 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol is OCCCc1[nH]nc(-c2ccc(Cl)cc2)c1Br.
What is the InChIKey of 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol?
The InChIKey is ZDUPZLZWYOIMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c13-11-10(2-1-7-17)15-16-12(11)8-3-5-9(14)6-4-8/h3-6,17H,1-2,7H2,(H,15,16).
What are the key properties of 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol?
3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol has a molecular weight of 315.60 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-(4-chlorophenyl)-1H-pyrazol-5-yl]propan-1-ol is sourced from PubChem (CID 2805424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).