4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide

C22H22N4O4S — CID 55556997

IUPAC4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C22H22N4O4S/c1-15-13-20(26(25-15)19-11-12-31(29,30)14-19)24-22(28)17-7-9-18(10-8-17)23-21(27)16-5-3-2-4-6-16/h2-10,13,19H,11-12,14H2,1H3,(H,23,27)(H,24,28)
InChIKeyAYRMVVIVXVICMP-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.06
Rot. Bonds5

About 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide

4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 55556997) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
PubChem CID55556997
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C22H22N4O4S/c1-15-13-20(26(25-15)19-11-12-31(29,30)14-19)24-22(28)17-7-9-18(10-8-17)23-21(27)16-5-3-2-4-6-16/h2-10,13,19H,11-12,14H2,1H3,(H,23,27)(H,24,28)
InChIKeyAYRMVVIVXVICMP-UHFFFAOYSA-N
XLogP3.06
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
CID 47785451
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55572849
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 95859205
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1H-indazole-3-carboxamide
CID 47827164
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 51194484
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
CID 166188654
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55560786

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide (CID 55556997) is 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?
The InChIKey is AYRMVVIVXVICMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-15-13-20(26(25-15)19-11-12-31(29,30)14-19)24-22(28)17-7-9-18(10-8-17)23-21(27)16-5-3-2-4-6-16/h2-10,13,19H,11-12,14H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 438.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 55556997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).