N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C19H19Cl2F3N4O3S — CID 90718997

IUPACN-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCS(=O)(=O)NC(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2F3N4O3S/c1-3-4-7-32(30,31)27-18(29)16-10(2)25-15-9-14(19(22,23)24)26-28(15)17(16)11-5-6-12(20)13(21)8-11/h5-6,8-9,16-17H,3-4,7H2,1-2H3,(H,27,29)
InChIKeyBMMBSFBJQQEQGE-UHFFFAOYSA-N
MW511.35 g/mol
LogP4.77
Rot. Bonds6

About N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 90718997) has the molecular formula C19H19Cl2F3N4O3S and a molecular weight of 511.35 g/mol. Its IUPAC name is N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID90718997
Molecular FormulaC19H19Cl2F3N4O3S
Molecular Weight511.35 g/mol
Exact Mass510.05
IUPAC NameN-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCS(=O)(=O)NC(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2F3N4O3S/c1-3-4-7-32(30,31)27-18(29)16-10(2)25-15-9-14(19(22,23)24)26-28(15)17(16)11-5-6-12(20)13(21)8-11/h5-6,8-9,16-17H,3-4,7H2,1-2H3,(H,27,29)
InChIKeyBMMBSFBJQQEQGE-UHFFFAOYSA-N
XLogP4.77
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 90718997) is N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCS(=O)(=O)NC(=O)C1C(C)=Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BMMBSFBJQQEQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N4O3S/c1-3-4-7-32(30,31)27-18(29)16-10(2)25-15-9-14(19(22,23)24)26-28(15)17(16)11-5-6-12(20)13(21)8-11/h5-6,8-9,16-17H,3-4,7H2,1-2H3,(H,27,29).
What are the key properties of N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 511.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfonyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 90718997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).