1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one

C17H22N2O — CID 62728566

IUPAC1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(C)nn(Cc2cc(C)ccc2C)c1C
InChIInChI=1S/C17H22N2O/c1-6-16(20)17-13(4)18-19(14(17)5)10-15-9-11(2)7-8-12(15)3/h7-9H,6,10H2,1-5H3
InChIKeyDVAUIIOMNDRFQZ-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.76
Rot. Bonds4

About 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one

1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one (PubChem CID 62728566) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
PubChem CID62728566
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(C)nn(Cc2cc(C)ccc2C)c1C
InChIInChI=1S/C17H22N2O/c1-6-16(20)17-13(4)18-19(14(17)5)10-15-9-11(2)7-8-12(15)3/h7-9H,6,10H2,1-5H3
InChIKeyDVAUIIOMNDRFQZ-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 65491915
1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728552
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306371
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728732
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114980628
2-[(2,5-dimethylphenyl)methyl]-5-methylpyrazole-3-carbonitrile
CID 83537191
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988148
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
1-[1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62726881
1-[3,5-diethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 82699624
1-[1-[(2,4-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 82300123

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one (CID 62728566) is 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one is CCC(=O)c1c(C)nn(Cc2cc(C)ccc2C)c1C.
What is the InChIKey of 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one?
The InChIKey is DVAUIIOMNDRFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-6-16(20)17-13(4)18-19(14(17)5)10-15-9-11(2)7-8-12(15)3/h7-9H,6,10H2,1-5H3.
What are the key properties of 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one?
1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one has a molecular weight of 270.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one is sourced from PubChem (CID 62728566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).