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

C23H24N4O4S — CID 50753733

IUPACN-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(C)cc3)n(C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C23H24N4O4S/c1-15-6-8-17(9-7-15)22-13-21(26-27(22)20-10-11-32(30,31)14-20)23(29)25-19-5-3-4-18(12-19)24-16(2)28/h3-9,12-13,20H,10-11,14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFBCGJJJNSYEBOQ-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.43
Rot. Bonds5

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

N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 50753733) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
PubChem CID50753733
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(C)cc3)n(C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C23H24N4O4S/c1-15-6-8-17(9-7-15)22-13-21(26-27(22)20-10-11-32(30,31)14-20)23(29)25-19-5-3-4-18(12-19)24-16(2)28/h3-9,12-13,20H,10-11,14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFBCGJJJNSYEBOQ-UHFFFAOYSA-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

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
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
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662507
N-(3-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341723
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538
N-(3-chloro-4-methoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753666
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide (CID 50753733) is N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide is CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(C)cc3)n(C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is FBCGJJJNSYEBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-15-6-8-17(9-7-15)22-13-21(26-27(22)20-10-11-32(30,31)14-20)23(29)25-19-5-3-4-18(12-19)24-16(2)28/h3-9,12-13,20H,10-11,14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
N-(3-acetamidophenyl)-1-(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-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 50753733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).