6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine

C20H17Cl2N3O2S — CID 90808568

IUPAC6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17Cl2N3O2S/c1-12-10-18-23-13(2)20(28(26,27)15-6-4-3-5-7-15)19(25(18)24-12)14-8-9-16(21)17(22)11-14/h3-11,19-20H,1-2H3
InChIKeyCTGZXROEUANDTD-UHFFFAOYSA-N
MW434.35 g/mol
LogP5.04
Rot. Bonds3

About 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine

6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 90808568) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID90808568
Molecular FormulaC20H17Cl2N3O2S
Molecular Weight434.35 g/mol
Exact Mass433.04
IUPAC Name6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17Cl2N3O2S/c1-12-10-18-23-13(2)20(28(26,27)15-6-4-3-5-7-15)19(25(18)24-12)14-8-9-16(21)17(22)11-14/h3-11,19-20H,1-2H3
InChIKeyCTGZXROEUANDTD-UHFFFAOYSA-N
XLogP5.04
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 90808568) is 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is CC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is CTGZXROEUANDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c1-12-10-18-23-13(2)20(28(26,27)15-6-4-3-5-7-15)19(25(18)24-12)14-8-9-16(21)17(22)11-14/h3-11,19-20H,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 434.35 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90808568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).