3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal

C16H19FN2O — CID 86639947

IUPAC3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal
SMILESCCCCc1cc(CCC=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN2O/c1-2-3-5-14-12-16(6-4-11-20)19(18-14)15-9-7-13(17)8-10-15/h7-12H,2-6H2,1H3
InChIKeyGMUFSTVFGSIVJN-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.49
Rot. Bonds7

About 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal

3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal (PubChem CID 86639947) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal.

Molecular Properties

Compound Name3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal
PubChem CID86639947
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal
SMILESCCCCc1cc(CCC=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN2O/c1-2-3-5-14-12-16(6-4-11-20)19(18-14)15-9-7-13(17)8-10-15/h7-12H,2-6H2,1H3
InChIKeyGMUFSTVFGSIVJN-UHFFFAOYSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.49
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

1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4962243
Methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218876
Ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218877
5-Butyl-4-fluoro-3-methyl-1-phenylpyrazole
CID 141270349
1-(3-Fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 39243789
3-(4-Fluorophenyl)-1-phenylpyrazole-5-carbaldehyde
CID 139226662
5-(4-Fluorophenyl)-1-phenyl-1h-pyrazole-3-carbaldehyde
CID 169490543
2-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetaldehyde
CID 125484858
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide
CID 10201424
5-(4-Fluorophenyl)-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde
CID 13768514
(E)-3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]prop-2-enal
CID 13768515
3-[5-(4-Fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal
CID 14154379

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal?
The IUPAC name of 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal (CID 86639947) is 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal.
What is the SMILES notation for 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal?
The canonical SMILES for 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal is CCCCc1cc(CCC=O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal?
The InChIKey is GMUFSTVFGSIVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-2-3-5-14-12-16(6-4-11-20)19(18-14)15-9-7-13(17)8-10-15/h7-12H,2-6H2,1H3.
What are the key properties of 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal?
3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal has a molecular weight of 274.34 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-1-(4-fluorophenyl)pyrazol-5-yl]propanal is sourced from PubChem (CID 86639947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).