1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone

C17H21ClN2O — CID 115799537

IUPAC1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21ClN2O/c1-11-14(16(18)20(5)19-11)10-15(21)12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3
InChIKeyUQIMTFRNMJVZEQ-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.10
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone

1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 115799537) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
PubChem CID115799537
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21ClN2O/c1-11-14(16(18)20(5)19-11)10-15(21)12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3
InChIKeyUQIMTFRNMJVZEQ-UHFFFAOYSA-N
XLogP4.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 115799634
1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 114329787
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673283
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592989
1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 107538217
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105128260
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
1-(4-tert-butylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063406

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone (CID 115799537) is 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(Cl)c1CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The InChIKey is UQIMTFRNMJVZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-11-14(16(18)20(5)19-11)10-15(21)12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 304.82 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 115799537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).