1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone

C17H21N3O — CID 53014221

IUPAC1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1
InChIInChI=1S/C17H21N3O/c1-13-4-3-5-17(10-13)20-12-16(11-18-20)15-6-8-19(9-7-15)14(2)21/h3-5,10-12,15H,6-9H2,1-2H3
InChIKeyAULATMQRUTTWGL-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.91
Rot. Bonds2

About 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone

1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 53014221) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone
PubChem CID53014221
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1
InChIInChI=1S/C17H21N3O/c1-13-4-3-5-17(10-13)20-12-16(11-18-20)15-6-8-19(9-7-15)14(2)21/h3-5,10-12,15H,6-9H2,1-2H3
InChIKeyAULATMQRUTTWGL-UHFFFAOYSA-N
XLogP2.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone (CID 53014221) is 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cnn(-c3cccc(C)c3)c2)CC1.
What is the InChIKey of 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is AULATMQRUTTWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13-4-3-5-17(10-13)20-12-16(11-18-20)15-6-8-19(9-7-15)14(2)21/h3-5,10-12,15H,6-9H2,1-2H3.
What are the key properties of 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone?
1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 283.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53014221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).