4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole

C16H19FN2O — CID 155276041

IUPAC4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole
SMILESCc1ccc(-c2cnn(CC3CCCCO3)c2)cc1F
InChIInChI=1S/C16H19FN2O/c1-12-5-6-13(8-16(12)17)14-9-18-19(10-14)11-15-4-2-3-7-20-15/h5-6,8-10,15H,2-4,7,11H2,1H3
InChIKeyACPPBCVGZHQXQP-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.57
Rot. Bonds3

About 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole

4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole (PubChem CID 155276041) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole
PubChem CID155276041
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole
SMILESCc1ccc(-c2cnn(CC3CCCCO3)c2)cc1F
InChIInChI=1S/C16H19FN2O/c1-12-5-6-13(8-16(12)17)14-9-18-19(10-14)11-15-4-2-3-7-20-15/h5-6,8-10,15H,2-4,7,11H2,1H3
InChIKeyACPPBCVGZHQXQP-UHFFFAOYSA-N
XLogP3.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole?
The IUPAC name of 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole (CID 155276041) is 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole.
What is the SMILES notation for 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole?
The canonical SMILES for 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole is Cc1ccc(-c2cnn(CC3CCCCO3)c2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole?
The InChIKey is ACPPBCVGZHQXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-12-5-6-13(8-16(12)17)14-9-18-19(10-14)11-15-4-2-3-7-20-15/h5-6,8-10,15H,2-4,7,11H2,1H3.
What are the key properties of 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole?
4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole has a molecular weight of 274.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylphenyl)-1-(oxan-2-ylmethyl)pyrazole is sourced from PubChem (CID 155276041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).