4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C17H20ClN3O3S — CID 51182796

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCc1nn(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cc2)c(C)c1Cl
InChIInChI=1S/C17H20ClN3O3S/c1-11-16(18)12(2)21(19-11)14-6-4-13(5-7-14)17(22)20(3)15-8-9-25(23,24)10-15/h4-7,15H,8-10H2,1-3H3
InChIKeySQXJBQVAIAWKRQ-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.40
Rot. Bonds3

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 51182796) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID51182796
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCc1nn(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cc2)c(C)c1Cl
InChIInChI=1S/C17H20ClN3O3S/c1-11-16(18)12(2)21(19-11)14-6-4-13(5-7-14)17(22)20(3)15-8-9-25(23,24)10-15/h4-7,15H,8-10H2,1-3H3
InChIKeySQXJBQVAIAWKRQ-UHFFFAOYSA-N
XLogP2.40
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide 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-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
CID 134041188
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24679513
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044887
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 51182796) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is Cc1nn(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cc2)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is SQXJBQVAIAWKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-11-16(18)12(2)21(19-11)14-6-4-13(5-7-14)17(22)20(3)15-8-9-25(23,24)10-15/h4-7,15H,8-10H2,1-3H3.
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 381.89 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 51182796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).