1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone

C17H22N2O — CID 62727449

IUPAC1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(Cc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C17H22N2O/c1-11(2)16-8-6-15(7-9-16)10-19-13(4)17(14(5)20)12(3)18-19/h6-9,11H,10H2,1-5H3
InChIKeyVIMVLBVJVIFFFX-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.87
Rot. Bonds4

About 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone

1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone (PubChem CID 62727449) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone
PubChem CID62727449
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(Cc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C17H22N2O/c1-11(2)16-8-6-15(7-9-16)10-19-13(4)17(14(5)20)12(3)18-19/h6-9,11H,10H2,1-5H3
InChIKeyVIMVLBVJVIFFFX-UHFFFAOYSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62726881
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450
N-[[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 43647830
1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271798
4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole
CID 63514750
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
2-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63278520
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 65491915

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone (CID 62727449) is 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(Cc2ccc(C(C)C)cc2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is VIMVLBVJVIFFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-11(2)16-8-6-15(7-9-16)10-19-13(4)17(14(5)20)12(3)18-19/h6-9,11H,10H2,1-5H3.
What are the key properties of 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone?
1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 270.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 62727449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).