3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde

C16H15FN4O — CID 19616686

IUPAC3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(-c2nn(-c3ccc(F)cc3)cc2C=O)c(C)n1
InChIInChI=1S/C16H15FN4O/c1-3-20-9-15(11(2)18-20)16-12(10-22)8-21(19-16)14-6-4-13(17)5-7-14/h4-10H,3H2,1-2H3
InChIKeyHWQMPJKSHQEESL-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.02
Rot. Bonds4

About 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde

3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 19616686) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID19616686
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(-c2nn(-c3ccc(F)cc3)cc2C=O)c(C)n1
InChIInChI=1S/C16H15FN4O/c1-3-20-9-15(11(2)18-20)16-12(10-22)8-21(19-16)14-6-4-13(17)5-7-14/h4-10H,3H2,1-2H3
InChIKeyHWQMPJKSHQEESL-UHFFFAOYSA-N
XLogP3.02
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde (CID 19616686) is 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde is CCn1cc(-c2nn(-c3ccc(F)cc3)cc2C=O)c(C)n1.
What is the InChIKey of 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is HWQMPJKSHQEESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-3-20-9-15(11(2)18-20)16-12(10-22)8-21(19-16)14-6-4-13(17)5-7-14/h4-10H,3H2,1-2H3.
What are the key properties of 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 298.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 19616686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).