N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H18N4O4S — CID 159229254

IUPACN-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N4O4S/c1-13-18(20(26)24-30(28,29)16-11-7-4-8-12-16)21(27)25-19(22-13)17(14(2)23-25)15-9-5-3-6-10-15/h3-12,23H,1-2H3,(H,24,26)
InChIKeyRTHBBTOEHKVNBP-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.43
Rot. Bonds4

About N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 159229254) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID159229254
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N4O4S/c1-13-18(20(26)24-30(28,29)16-11-7-4-8-12-16)21(27)25-19(22-13)17(14(2)23-25)15-9-5-3-6-10-15/h3-12,23H,1-2H3,(H,24,26)
InChIKeyRTHBBTOEHKVNBP-UHFFFAOYSA-N
XLogP2.43
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 159229254) is N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RTHBBTOEHKVNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13-18(20(26)24-30(28,29)16-11-7-4-8-12-16)21(27)25-19(22-13)17(14(2)23-25)15-9-5-3-6-10-15/h3-12,23H,1-2H3,(H,24,26).
What are the key properties of N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 159229254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).