3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C15H17FN2O2 — CID 82880118

IUPAC3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCOc1cc(-c2nn(CC(C)C)cc2C=O)ccc1F
InChIInChI=1S/C15H17FN2O2/c1-10(2)7-18-8-12(9-19)15(17-18)11-4-5-13(16)14(6-11)20-3/h4-6,8-10H,7H2,1-3H3
InChIKeyYUTSGRHPOSVOEG-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.17
Rot. Bonds5

About 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 82880118) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID82880118
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCOc1cc(-c2nn(CC(C)C)cc2C=O)ccc1F
InChIInChI=1S/C15H17FN2O2/c1-10(2)7-18-8-12(9-19)15(17-18)11-4-5-13(16)14(6-11)20-3/h4-6,8-10H,7H2,1-3H3
InChIKeyYUTSGRHPOSVOEG-UHFFFAOYSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 82880118) is 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is COc1cc(-c2nn(CC(C)C)cc2C=O)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is YUTSGRHPOSVOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-10(2)7-18-8-12(9-19)15(17-18)11-4-5-13(16)14(6-11)20-3/h4-6,8-10H,7H2,1-3H3.
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 276.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82880118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).