1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone

C13H13ClN2O — CID 5163692

IUPAC1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O/c1-9-7-10(2)16(15-9)8-13(17)11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyDUCHKCRRVOSXGM-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.04
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 5163692) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID5163692
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O/c1-9-7-10(2)16(15-9)8-13(17)11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyDUCHKCRRVOSXGM-UHFFFAOYSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(4-chlorobenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1231799
4-chloro-1-((4-chlorophenyl)carbonyl)-3,5-dimethyl-1H-pyrazole
CID 685663
1-(4-chloro-2,3-difluorobenzoyl)-3,5-dimethyl-1H-pyrazole
CID 2211769
T0511-3166
CID 2341607
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one
CID 6517721
(3,4-dichlorophenyl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone
CID 599596
(4-Chloro-phenyl)-(2-methyl-2H-pyrazol-3-yl)-methanone
CID 603786
3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-phenyl-2-propen-1-one
CID 6048412
3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-2-propen-1-one
CID 6109270
3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N,N,1-trimethylpyrazole-5-carboxamide
CID 44451588
3-Chloro-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)benzamide
CID 745024
1-(2-chlorobenzoyl)-3,5-dimethyl-1H-pyrazole
CID 785958

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 5163692) is 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is DUCHKCRRVOSXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-7-10(2)16(15-9)8-13(17)11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 248.71 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 5163692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).