N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide

C24H26N4O5S — CID 41324581

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)C[C@H]3CCS(=O)(=O)C3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H26N4O5S/c1-16-22(24(31)28(27(16)2)20-9-4-3-5-10-20)26-23(30)18-7-6-8-19(14-18)25-21(29)13-17-11-12-34(32,33)15-17/h3-10,14,17H,11-13,15H2,1-2H3,(H,25,29)(H,26,30)/t17-/m1/s1
InChIKeyYBRVRKZFDYLKQO-QGZVFWFLSA-N
MW482.56 g/mol
LogP2.50
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide (PubChem CID 41324581) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
PubChem CID41324581
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)C[C@H]3CCS(=O)(=O)C3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H26N4O5S/c1-16-22(24(31)28(27(16)2)20-9-4-3-5-10-20)26-23(30)18-7-6-8-19(14-18)25-21(29)13-17-11-12-34(32,33)15-17/h3-10,14,17H,11-13,15H2,1-2H3,(H,25,29)(H,26,30)/t17-/m1/s1
InChIKeyYBRVRKZFDYLKQO-QGZVFWFLSA-N
XLogP2.50
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
(2R)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 9466733
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide
CID 55883256
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 99969735
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-dioxothiolane-3-carboxamide
CID 18089284
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919
tert-butyl N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 29197905
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55334875
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide
CID 166345614
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
CID 23737667

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide (CID 41324581) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide is Cc1c(NC(=O)c2cccc(NC(=O)C[C@H]3CCS(=O)(=O)C3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide?
The InChIKey is YBRVRKZFDYLKQO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-16-22(24(31)28(27(16)2)20-9-4-3-5-10-20)26-23(30)18-7-6-8-19(14-18)25-21(29)13-17-11-12-34(32,33)15-17/h3-10,14,17H,11-13,15H2,1-2H3,(H,25,29)(H,26,30)/t17-/m1/s1.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide has a molecular weight of 482.56 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide is sourced from PubChem (CID 41324581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).