3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde

C13H12F2N2O — CID 112568791

IUPAC3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2cccc(F)c2F)n1
InChIInChI=1S/C13H12F2N2O/c1-2-6-17-7-9(8-18)13(16-17)10-4-3-5-11(14)12(10)15/h3-5,7-8H,2,6H2,1H3
InChIKeyPJMPSNLKCINTCL-UHFFFAOYSA-N
MW250.25 g/mol
LogP3.05
Rot. Bonds4

About 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde

3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 112568791) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde
PubChem CID112568791
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2cccc(F)c2F)n1
InChIInChI=1S/C13H12F2N2O/c1-2-6-17-7-9(8-18)13(16-17)10-4-3-5-11(14)12(10)15/h3-5,7-8H,2,6H2,1H3
InChIKeyPJMPSNLKCINTCL-UHFFFAOYSA-N
XLogP3.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.05
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-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 115925312
3-naphthalen-1-yl-1-propylpyrazole-4-carbaldehyde
CID 61266472
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 114059314
3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 81042479
3-(2,3-difluorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
CID 115925296
1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde
CID 114265642
3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266481
1-ethyl-3-naphthalen-1-ylpyrazole-4-carbaldehyde
CID 61264156
3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde
CID 61385463
3-(2,4-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266471
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde (CID 112568791) is 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(-c2cccc(F)c2F)n1.
What is the InChIKey of 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is PJMPSNLKCINTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-2-6-17-7-9(8-18)13(16-17)10-4-3-5-11(14)12(10)15/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde?
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 250.25 g/mol, XLogP of 3.05, 4 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-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 112568791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).