3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide

C21H27N5O3S — CID 121336379

IUPAC3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCNc1nn2c(C(=O)N(C)CCC(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27N5O3S/c1-14(2)11-12-25(5)21(27)17-13-15(3)23-20-18(19(22-4)24-26(17)20)30(28,29)16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3,(H,22,24)
InChIKeyZWSFLNGLGGYZGT-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.03
Rot. Bonds7

About 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide

3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 121336379) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID121336379
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCNc1nn2c(C(=O)N(C)CCC(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27N5O3S/c1-14(2)11-12-25(5)21(27)17-13-15(3)23-20-18(19(22-4)24-26(17)20)30(28,29)16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3,(H,22,24)
InChIKeyZWSFLNGLGGYZGT-UHFFFAOYSA-N
XLogP3.03
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 121336379) is 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide is CNc1nn2c(C(=O)N(C)CCC(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is ZWSFLNGLGGYZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14(2)11-12-25(5)21(27)17-13-15(3)23-20-18(19(22-4)24-26(17)20)30(28,29)16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3,(H,22,24).
What are the key properties of 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N,5-dimethyl-2-(methylamino)-N-(3-methylbutyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 121336379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).