1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde

C16H17FN2O — CID 79819997

IUPAC1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F
InChIInChI=1S/C16H17FN2O/c1-10-3-4-13(7-15(10)17)16-14(9-20)8-19(18-16)11(2)12-5-6-12/h3-4,7-9,11-12H,5-6H2,1-2H3
InChIKeyVNTMPDXYZKFOCZ-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.78
Rot. Bonds4

About 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde

1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 79819997) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID79819997
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F
InChIInChI=1S/C16H17FN2O/c1-10-3-4-13(7-15(10)17)16-14(9-20)8-19(18-16)11(2)12-5-6-12/h3-4,7-9,11-12H,5-6H2,1-2H3
InChIKeyVNTMPDXYZKFOCZ-UHFFFAOYSA-N
XLogP3.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.78
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-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde (CID 79819997) is 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-c2nn(C(C)C3CC3)cc2C=O)cc1F.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is VNTMPDXYZKFOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-10-3-4-13(7-15(10)17)16-14(9-20)8-19(18-16)11(2)12-5-6-12/h3-4,7-9,11-12H,5-6H2,1-2H3.
What are the key properties of 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde?
1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 272.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 79819997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).