4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde

C13H13FN2O — CID 146448044

IUPAC4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde
SMILESCCc1c(C=O)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O/c1-3-11-12(8-17)15-16(2)13(11)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKeySQAQUJDPQSPLDX-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.60
Rot. Bonds3

About 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde

4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde (PubChem CID 146448044) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde
PubChem CID146448044
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde
SMILESCCc1c(C=O)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O/c1-3-11-12(8-17)15-16(2)13(11)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKeySQAQUJDPQSPLDX-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde (CID 146448044) is 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde is CCc1c(C=O)nn(C)c1-c1ccc(F)cc1.
What is the InChIKey of 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The InChIKey is SQAQUJDPQSPLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-3-11-12(8-17)15-16(2)13(11)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde?
4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde has a molecular weight of 232.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 146448044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).