1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol

C15H18BrFN2O — CID 62730540

IUPAC1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
SMILESCCC(O)c1c(C)nn(Cc2ccc(Br)cc2F)c1C
InChIInChI=1S/C15H18BrFN2O/c1-4-14(20)15-9(2)18-19(10(15)3)8-11-5-6-12(16)7-13(11)17/h5-7,14,20H,4,8H2,1-3H3
InChIKeyPAAMRXZNWDZOTR-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol

1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol (PubChem CID 62730540) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
PubChem CID62730540
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC Name1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
SMILESCCC(O)c1c(C)nn(Cc2ccc(Br)cc2F)c1C
InChIInChI=1S/C15H18BrFN2O/c1-4-14(20)15-9(2)18-19(10(15)3)8-11-5-6-12(16)7-13(11)17/h5-7,14,20H,4,8H2,1-3H3
InChIKeyPAAMRXZNWDZOTR-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol?
The IUPAC name of 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol (CID 62730540) is 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol is CCC(O)c1c(C)nn(Cc2ccc(Br)cc2F)c1C.
What is the InChIKey of 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol?
The InChIKey is PAAMRXZNWDZOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c1-4-14(20)15-9(2)18-19(10(15)3)8-11-5-6-12(16)7-13(11)17/h5-7,14,20H,4,8H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol?
1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol has a molecular weight of 341.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 62730540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).