2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide

C21H23N5O4S — CID 55556810

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H23N5O4S/c1-13-11-18(26(23-13)17-9-10-31(29,30)12-17)22-21(28)20(27)19-14(2)24-25(15(19)3)16-7-5-4-6-8-16/h4-8,11,17H,9-10,12H2,1-3H3,(H,22,28)
InChIKeyPETJROCMHGCUIZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.18
Rot. Bonds5

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide (PubChem CID 55556810) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide
PubChem CID55556810
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H23N5O4S/c1-13-11-18(26(23-13)17-9-10-31(29,30)12-17)22-21(28)20(27)19-14(2)24-25(15(19)3)16-7-5-4-6-8-16/h4-8,11,17H,9-10,12H2,1-3H3,(H,22,28)
InChIKeyPETJROCMHGCUIZ-UHFFFAOYSA-N
XLogP2.18
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
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]-2-phenylpyrimidine-5-carboxamide
CID 47781441
2-[[cyclopropyl(phenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112806625
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2,6-dimethylquinoline-3-carboxamide
CID 75692533
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1H-indazole-3-carboxamide
CID 47827164
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine
CID 71879768
N-[4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059043
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 95859205

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide (CID 55556810) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide?
The InChIKey is PETJROCMHGCUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-11-18(26(23-13)17-9-10-31(29,30)12-17)22-21(28)20(27)19-14(2)24-25(15(19)3)16-7-5-4-6-8-16/h4-8,11,17H,9-10,12H2,1-3H3,(H,22,28).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide has a molecular weight of 441.51 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 55556810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).