N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H16F2N4O4S — CID 66856527

IUPACN-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1cc2nc(CCc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C21H16F2N4O4S/c22-16-8-4-5-13(20(16)23)9-10-14-11-19(28)27-18(24-14)12-17(25-27)21(29)26-32(30,31)15-6-2-1-3-7-15/h1-8,11-12,25H,9-10H2,(H,26,29)
InChIKeyCXUMTPMELAYGTM-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.20
Rot. Bonds6

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

N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 66856527) has the molecular formula C21H16F2N4O4S and a molecular weight of 458.45 g/mol. Its IUPAC name is N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID66856527
Molecular FormulaC21H16F2N4O4S
Molecular Weight458.45 g/mol
Exact Mass458.09
IUPAC NameN-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1cc2nc(CCc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C21H16F2N4O4S/c22-16-8-4-5-13(20(16)23)9-10-14-11-19(28)27-18(24-14)12-17(25-27)21(29)26-32(30,31)15-6-2-1-3-7-15/h1-8,11-12,25H,9-10H2,(H,26,29)
InChIKeyCXUMTPMELAYGTM-UHFFFAOYSA-N
XLogP2.20
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 66856527) is N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NS(=O)(=O)c1ccccc1)c1cc2nc(CCc3cccc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CXUMTPMELAYGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O4S/c22-16-8-4-5-13(20(16)23)9-10-14-11-19(28)27-18(24-14)12-17(25-27)21(29)26-32(30,31)15-6-2-1-3-7-15/h1-8,11-12,25H,9-10H2,(H,26,29).
What are the key properties of N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 458.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 66856527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).