3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

C15H16F2N2O — CID 115925312

IUPAC3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCC(C)CCn1cc(C=O)c(-c2cccc(F)c2F)n1
InChIInChI=1S/C15H16F2N2O/c1-10(2)6-7-19-8-11(9-20)15(18-19)12-4-3-5-13(16)14(12)17/h3-5,8-10H,6-7H2,1-2H3
InChIKeyHVGXPKJZZLRHFB-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.69
Rot. Bonds5

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

3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (PubChem CID 115925312) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
PubChem CID115925312
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCC(C)CCn1cc(C=O)c(-c2cccc(F)c2F)n1
InChIInChI=1S/C15H16F2N2O/c1-10(2)6-7-19-8-11(9-20)15(18-19)12-4-3-5-13(16)14(12)17/h3-5,8-10H,6-7H2,1-2H3
InChIKeyHVGXPKJZZLRHFB-UHFFFAOYSA-N
XLogP3.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde
CID 112568791
3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 63566619
3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414870
3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414673
3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414817
3-(2,3-difluorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
CID 115925296
3-naphthalen-1-yl-1-propylpyrazole-4-carbaldehyde
CID 61266472
1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde
CID 114265642
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 114059314
3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 107354818
1-ethyl-3-naphthalen-1-ylpyrazole-4-carbaldehyde
CID 61264156
3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 61266660

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (CID 115925312) is 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is CC(C)CCn1cc(C=O)c(-c2cccc(F)c2F)n1.
What is the InChIKey of 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The InChIKey is HVGXPKJZZLRHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-10(2)6-7-19-8-11(9-20)15(18-19)12-4-3-5-13(16)14(12)17/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde has a molecular weight of 278.30 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 115925312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).