3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

C15H16Cl2N2O — CID 63566619

IUPAC3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCC(C)CCn1cc(C=O)c(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C15H16Cl2N2O/c1-10(2)5-6-19-8-11(9-20)15(18-19)13-7-12(16)3-4-14(13)17/h3-4,7-10H,5-6H2,1-2H3
InChIKeyBBFQLWHTTMHCDB-UHFFFAOYSA-N
MW311.21 g/mol
LogP4.72
Rot. Bonds5

About 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (PubChem CID 63566619) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
PubChem CID63566619
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC Name3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCC(C)CCn1cc(C=O)c(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C15H16Cl2N2O/c1-10(2)5-6-19-8-11(9-20)15(18-19)13-7-12(16)3-4-14(13)17/h3-4,7-10H,5-6H2,1-2H3
InChIKeyBBFQLWHTTMHCDB-UHFFFAOYSA-N
XLogP4.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.72
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-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (CID 63566619) is 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is CC(C)CCn1cc(C=O)c(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The InChIKey is BBFQLWHTTMHCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O/c1-10(2)5-6-19-8-11(9-20)15(18-19)13-7-12(16)3-4-14(13)17/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde has a molecular weight of 311.21 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63566619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).