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1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol

C13H15BrN2O — CID 103006091

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CCC(O)c2ccccc2Br)cn1
InChIInChI=1S/C13H15BrN2O/c1-16-9-10(8-15-16)6-7-13(17)11-4-2-3-5-12(11)14/h2-5,8-9,13,17H,6-7H2,1H3
InChIKeyXFLPDYVZAYNWGE-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.85
Rot. Bonds4

About 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol

1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol (PubChem CID 103006091) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
PubChem CID103006091
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CCC(O)c2ccccc2Br)cn1
InChIInChI=1S/C13H15BrN2O/c1-16-9-10(8-15-16)6-7-13(17)11-4-2-3-5-12(11)14/h2-5,8-9,13,17H,6-7H2,1H3
InChIKeyXFLPDYVZAYNWGE-UHFFFAOYSA-N
XLogP2.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The IUPAC name of 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol (CID 103006091) is 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The canonical SMILES for 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol is Cn1cc(CCC(O)c2ccccc2Br)cn1.
What is the InChIKey of 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The InChIKey is XFLPDYVZAYNWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-16-9-10(8-15-16)6-7-13(17)11-4-2-3-5-12(11)14/h2-5,8-9,13,17H,6-7H2,1H3.
What are the key properties of 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol has a molecular weight of 295.18 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol is sourced from PubChem (CID 103006091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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