7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

C22H19ClF3N3O4S — CID 91577114

IUPAC7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(S(=O)(=O)C2C(C)=Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H19ClF3N3O4S/c1-12-21(34(30,31)15-8-9-16(32-2)17(10-15)33-3)20(13-4-6-14(23)7-5-13)29-19(27-12)11-18(28-29)22(24,25)26/h4-11,20-21H,1-3H3
InChIKeyXQOCXMQCCMCDBE-UHFFFAOYSA-N
MW513.93 g/mol
LogP5.11
Rot. Bonds5

About 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine

7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91577114) has the molecular formula C22H19ClF3N3O4S and a molecular weight of 513.93 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91577114
Molecular FormulaC22H19ClF3N3O4S
Molecular Weight513.93 g/mol
Exact Mass513.07
IUPAC Name7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(S(=O)(=O)C2C(C)=Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H19ClF3N3O4S/c1-12-21(34(30,31)15-8-9-16(32-2)17(10-15)33-3)20(13-4-6-14(23)7-5-13)29-19(27-12)11-18(28-29)22(24,25)26/h4-11,20-21H,1-3H3
InChIKeyXQOCXMQCCMCDBE-UHFFFAOYSA-N
XLogP5.11
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-N-ethyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135463481
7-(3,4-dichlorophenyl)-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91591488
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
5-chloro-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-N-methylpyrimidin-2-amine
CID 155941623
7-(3,4-dimethoxyphenyl)sulfonyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 91957030
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006809
methyl (4R)-4-(4-chlorophenyl)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435031
2-(4-chlorophenyl)sulfonyl-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole
CID 23742020
2-(2,4-dichlorophenyl)-3-methoxy-6-(trifluoromethyl)pyridine
CID 118841877
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-6-(trifluoromethyl)pyridazin-3-amine
CID 133432314

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91577114) is 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is COc1ccc(S(=O)(=O)C2C(C)=Nc3cc(C(F)(F)F)nn3C2c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is XQOCXMQCCMCDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O4S/c1-12-21(34(30,31)15-8-9-16(32-2)17(10-15)33-3)20(13-4-6-14(23)7-5-13)29-19(27-12)11-18(28-29)22(24,25)26/h4-11,20-21H,1-3H3.
What are the key properties of 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 513.93 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91577114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).