2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one

C16H20N2O3S — CID 137413295

IUPAC2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one
SMILESCc1c(C(=O)C(C)(C)C)cnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-11-14(15(19)16(2,3)4)10-17-18(11)12-6-8-13(9-7-12)22(5,20)21/h6-10H,1-5H3
InChIKeyITPFTCCJCDLZRI-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.81
Rot. Bonds3

About 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one

2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one (PubChem CID 137413295) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one
PubChem CID137413295
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one
SMILESCc1c(C(=O)C(C)(C)C)cnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-11-14(15(19)16(2,3)4)10-17-18(11)12-6-8-13(9-7-12)22(5,20)21/h6-10H,1-5H3
InChIKeyITPFTCCJCDLZRI-UHFFFAOYSA-N
XLogP2.81
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
CID 42945851
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432
5-methyl-1-(4-methylsulfonylphenyl)pyrazole
CID 174605687
[5-amino-1-(4-methylsulfonylphenyl)pyrazol-4-yl]-thiophen-2-ylmethanone
CID 91871233
1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl chloride
CID 2776128
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 108791910
4-(5-amino-4-methylsulfonylpyrazol-1-yl)benzenesulfonic acid
CID 59235596
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
1-(4-chlorophenyl)-N-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrazole-4-carboxamide
CID 166208436
1-(4-carbamoylphenyl)-5-methylpyrazole-4-carbonyl chloride
CID 121003901

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one (CID 137413295) is 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one is Cc1c(C(=O)C(C)(C)C)cnn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one?
The InChIKey is ITPFTCCJCDLZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11-14(15(19)16(2,3)4)10-17-18(11)12-6-8-13(9-7-12)22(5,20)21/h6-10H,1-5H3.
What are the key properties of 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one?
2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one has a molecular weight of 320.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 137413295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).