1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde

C14H15FN2O — CID 118512828

IUPAC1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde
SMILESCC(C)Cc1cc(C=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O/c1-10(2)7-14-8-12(9-18)16-17(14)13-5-3-11(15)4-6-13/h3-6,8-10H,7H2,1-2H3
InChIKeyMLMABFZDMQPCLP-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.02
Rot. Bonds4

About 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde

1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde (PubChem CID 118512828) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde
PubChem CID118512828
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde
SMILESCC(C)Cc1cc(C=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN2O/c1-10(2)7-14-8-12(9-18)16-17(14)13-5-3-11(15)4-6-13/h3-6,8-10H,7H2,1-2H3
InChIKeyMLMABFZDMQPCLP-UHFFFAOYSA-N
XLogP3.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.02
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 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde (CID 118512828) is 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde is CC(C)Cc1cc(C=O)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde?
The InChIKey is MLMABFZDMQPCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-10(2)7-14-8-12(9-18)16-17(14)13-5-3-11(15)4-6-13/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde?
1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde has a molecular weight of 246.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 118512828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).