N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide

C23H24N4O4S — CID 51662531

IUPACN-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C23H24N4O4S/c1-15-3-5-17(6-4-15)22-13-21(26-27(22)20-11-12-32(30,31)14-20)23(29)25-19-9-7-18(8-10-19)24-16(2)28/h3-10,13,20H,11-12,14H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyCQXPODUAJNPGBV-FQEVSTJZSA-N
MW452.54 g/mol
LogP3.43
Rot. Bonds5

About N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide

N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 51662531) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
PubChem CID51662531
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C23H24N4O4S/c1-15-3-5-17(6-4-15)22-13-21(26-27(22)20-11-12-32(30,31)14-20)23(29)25-19-9-7-18(8-10-19)24-16(2)28/h3-10,13,20H,11-12,14H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyCQXPODUAJNPGBV-FQEVSTJZSA-N
XLogP3.43
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753733
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662507
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
N-(3-bromo-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662519
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(3-chloro-4-methoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753666
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide (CID 51662531) is N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide is CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is CQXPODUAJNPGBV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-15-3-5-17(6-4-15)22-13-21(26-27(22)20-11-12-32(30,31)14-20)23(29)25-19-9-7-18(8-10-19)24-16(2)28/h3-10,13,20H,11-12,14H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide?
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 51662531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).