2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one

C21H21ClN2O4S — CID 15538307

IUPAC2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3)c2Cl)c1=O
InChIInChI=1S/C21H21ClN2O4S/c1-21(2,3)24-20(26)15(12-23-24)19(25)14-10-11-16(29(4,27)28)17(18(14)22)13-8-6-5-7-9-13/h5-12,23H,1-4H3
InChIKeyAAOODIWILYYBBI-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.89
Rot. Bonds4

About 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one

2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one (PubChem CID 15538307) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one
PubChem CID15538307
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3)c2Cl)c1=O
InChIInChI=1S/C21H21ClN2O4S/c1-21(2,3)24-20(26)15(12-23-24)19(25)14-10-11-16(29(4,27)28)17(18(14)22)13-8-6-5-7-9-13/h5-12,23H,1-4H3
InChIKeyAAOODIWILYYBBI-UHFFFAOYSA-N
XLogP3.89
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one
CID 5287539
1-Ethyl-4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844164
4-(2-Chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one
CID 140995978
4-[2-chloro-4-methylsulfonyl-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzoyl]-2-ethyl-1H-pyrazol-3-one
CID 156131658
4-[2-chloro-4-methylsulfonyl-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 156131791
4-[2-chloro-3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonylbenzoyl]-5-hydroxy-1-(1,1-dimethyl-1-ethyl)-1H-pyrazole
CID 11475816
4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12941180
4-(2-Chloro-4-methanesulfonylbenzoyl)-1-methyl-5-hydroxypyrazole
CID 13518311
1-Ethyl-4-(2-chloro-4-methanesulfonylbenzoyl)-5-hydroxypyrazole
CID 13933966
4-(2-Chloro-4-methanesulfonyl-3-methylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 14156091
4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156107
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156109

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one (CID 15538307) is 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one is CC(C)(C)n1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3)c2Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one?
The InChIKey is AAOODIWILYYBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-21(2,3)24-20(26)15(12-23-24)19(25)14-10-11-16(29(4,27)28)17(18(14)22)13-8-6-5-7-9-13/h5-12,23H,1-4H3.
What are the key properties of 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one?
2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one has a molecular weight of 432.93 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 15538307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).