1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone

C20H22N2O — CID 164900009

IUPAC1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1(C)Cc1ccccc1
InChIInChI=1S/C20H22N2O/c1-15-9-11-18(12-10-15)19-14-20(3,22(21-19)16(2)23)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKeyHHYSBSYSGGKJAK-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.95
Rot. Bonds3

About 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone

1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 164900009) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone
PubChem CID164900009
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1(C)Cc1ccccc1
InChIInChI=1S/C20H22N2O/c1-15-9-11-18(12-10-15)19-14-20(3,22(21-19)16(2)23)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKeyHHYSBSYSGGKJAK-UHFFFAOYSA-N
XLogP3.95
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone (CID 164900009) is 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2ccc(C)cc2)CC1(C)Cc1ccccc1.
What is the InChIKey of 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is HHYSBSYSGGKJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-15-9-11-18(12-10-15)19-14-20(3,22(21-19)16(2)23)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone?
1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzyl-5-methyl-3-(4-methylphenyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 164900009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).