N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide

C25H26N4O5S — CID 53003703

IUPACN-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
SMILESCOc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C25H26N4O5S/c1-34-21-8-6-18(7-9-21)22-14-23-28(24(30)10-12-29(23)27-22)15-17-2-4-19(5-3-17)25(31)26-20-11-13-35(32,33)16-20/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,31)
InChIKeyULQFQWOYAREDFO-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.41
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide

N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide (PubChem CID 53003703) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
PubChem CID53003703
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
SMILESCOc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C25H26N4O5S/c1-34-21-8-6-18(7-9-21)22-14-23-28(24(30)10-12-29(23)27-22)15-17-2-4-19(5-3-17)25(31)26-20-11-13-35(32,33)16-20/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,31)
InChIKeyULQFQWOYAREDFO-UHFFFAOYSA-N
XLogP2.41
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
CID 53049892
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide
CID 53003716
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 53023144
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(1-phenylethyl)benzamide
CID 53049907
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 95063423
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-propylbenzamide
CID 53049940
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 53003719
N-[(4-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920139
N-(3,4-dimethoxyphenyl)-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 46279477
N-cyclopropyl-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20919984
N-[(4-methoxyphenyl)methyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53023090
N-[[(2R)-oxolan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 92745318

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide (CID 53003703) is N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide is COc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide?
The InChIKey is ULQFQWOYAREDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-34-21-8-6-18(7-9-21)22-14-23-28(24(30)10-12-29(23)27-22)15-17-2-4-19(5-3-17)25(31)26-20-11-13-35(32,33)16-20/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,31).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide?
N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide has a molecular weight of 494.57 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide is sourced from PubChem (CID 53003703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).