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

C13H14N2O — CID 62727631

IUPAC1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2cccc(C)c2)c1
InChIInChI=1S/C13H14N2O/c1-10-4-3-5-12(6-10)8-15-9-13(7-14-15)11(2)16/h3-7,9H,8H2,1-2H3
InChIKeyFBPDKAIKIAZWOX-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.44
Rot. Bonds3

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

1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone (PubChem CID 62727631) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
PubChem CID62727631
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2cccc(C)c2)c1
InChIInChI=1S/C13H14N2O/c1-10-4-3-5-12(6-10)8-15-9-13(7-14-15)11(2)16/h3-7,9H,8H2,1-2H3
InChIKeyFBPDKAIKIAZWOX-UHFFFAOYSA-N
XLogP2.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylphenyl)methyl]pyrazol-4-amine
CID 7017120
[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methanol
CID 62730723
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 83811631
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62729897
1-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]ethanone
CID 170580245
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
1-[(3-methylphenyl)methyl]-4-[(4-methylpyrazol-1-yl)methyl]triazole
CID 166251290
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500822
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone (CID 62727631) is 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(Cc2cccc(C)c2)c1.
What is the InChIKey of 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is FBPDKAIKIAZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10-4-3-5-12(6-10)8-15-9-13(7-14-15)11(2)16/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone?
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 214.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 62727631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).