3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal

C15H15F3N2O — CID 87496932

IUPAC3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal
SMILESCCCc1cc(CCC=O)n(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C15H15F3N2O/c1-2-4-10-9-11(5-3-8-21)20(19-10)13-7-6-12(16)14(17)15(13)18/h6-9H,2-5H2,1H3
InChIKeyZLASHERPSCZFGF-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.37
Rot. Bonds6

About 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal

3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal (PubChem CID 87496932) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal.

Molecular Properties

Compound Name3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal
PubChem CID87496932
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal
SMILESCCCc1cc(CCC=O)n(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C15H15F3N2O/c1-2-4-10-9-11(5-3-8-21)20(19-10)13-7-6-12(16)14(17)15(13)18/h6-9H,2-5H2,1H3
InChIKeyZLASHERPSCZFGF-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4962243
1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazole
CID 21724113
Methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218876
Ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218877
1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole
CID 21654013
4-Fluoro-3,5-dimethyl-1-phenylpyrazole
CID 85660689
5-Butyl-4-fluoro-3-methyl-1-phenylpyrazole
CID 141270349
1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 24694840
1-(3-Fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 39243789
4-Chloro-1-(2,4-difluorophenyl)-5-formyl-3-methyl-6,7-dihydroindazole
CID 12128409
5-(4-Fluorophenyl)-1-phenyl-1h-pyrazole-3-carbaldehyde
CID 169490543
1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(4-fluorophenyl)ethanone
CID 798380

Frequently Asked Questions

What is the IUPAC name of 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal?
The IUPAC name of 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal (CID 87496932) is 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal.
What is the SMILES notation for 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal?
The canonical SMILES for 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal is CCCc1cc(CCC=O)n(-c2ccc(F)c(F)c2F)n1.
What is the InChIKey of 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal?
The InChIKey is ZLASHERPSCZFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-2-4-10-9-11(5-3-8-21)20(19-10)13-7-6-12(16)14(17)15(13)18/h6-9H,2-5H2,1H3.
What are the key properties of 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal?
3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal has a molecular weight of 296.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal is sourced from PubChem (CID 87496932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).