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

C18H21Cl2N3O2S — CID 91372005

IUPAC6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCCCCS(=O)(=O)C1C(C)=Nc2cc(C)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H21Cl2N3O2S/c1-4-5-8-26(24,25)18-12(3)21-16-9-11(2)22-23(16)17(18)13-6-7-14(19)15(20)10-13/h6-7,9-10,17-18H,4-5,8H2,1-3H3
InChIKeyCBXYLIHPSUYVGB-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.78
Rot. Bonds5

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

6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91372005) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91372005
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC Name6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCCCCS(=O)(=O)C1C(C)=Nc2cc(C)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H21Cl2N3O2S/c1-4-5-8-26(24,25)18-12(3)21-16-9-11(2)22-23(16)17(18)13-6-7-14(19)15(20)10-13/h6-7,9-10,17-18H,4-5,8H2,1-3H3
InChIKeyCBXYLIHPSUYVGB-UHFFFAOYSA-N
XLogP4.78
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91372005) is 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is CCCCS(=O)(=O)C1C(C)=Nc2cc(C)nn2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is CBXYLIHPSUYVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-4-5-8-26(24,25)18-12(3)21-16-9-11(2)22-23(16)17(18)13-6-7-14(19)15(20)10-13/h6-7,9-10,17-18H,4-5,8H2,1-3H3.
What are the key properties of 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 414.36 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfonyl-7-(3,4-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91372005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).