3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

C15H17BrN2O — CID 61414673

IUPAC3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCC(C)CCn1cc(C=O)c(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O/c1-11(2)6-7-18-9-13(10-19)15(17-18)12-4-3-5-14(16)8-12/h3-5,8-11H,6-7H2,1-2H3
InChIKeyWRRIALXXZWAPKL-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.17
Rot. Bonds5

About 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (PubChem CID 61414673) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
PubChem CID61414673
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCC(C)CCn1cc(C=O)c(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O/c1-11(2)6-7-18-9-13(10-19)15(17-18)12-4-3-5-14(16)8-12/h3-5,8-11H,6-7H2,1-2H3
InChIKeyWRRIALXXZWAPKL-UHFFFAOYSA-N
XLogP4.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (CID 61414673) is 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is CC(C)CCn1cc(C=O)c(-c2cccc(Br)c2)n1.
What is the InChIKey of 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The InChIKey is WRRIALXXZWAPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-11(2)6-7-18-9-13(10-19)15(17-18)12-4-3-5-14(16)8-12/h3-5,8-11H,6-7H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde has a molecular weight of 321.22 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61414673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).