N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide

C17H21N3O3S — CID 110383674

IUPACN-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C17H21N3O3S/c1-11-4-5-12(2)16(8-11)19-17(21)15-9-18-20(13(15)3)14-6-7-24(22,23)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,21)
InChIKeyMHPOXQPIAGVKLF-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.42
Rot. Bonds3

About N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide

N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide (PubChem CID 110383674) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
PubChem CID110383674
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C17H21N3O3S/c1-11-4-5-12(2)16(8-11)19-17(21)15-9-18-20(13(15)3)14-6-7-24(22,23)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,21)
InChIKeyMHPOXQPIAGVKLF-UHFFFAOYSA-N
XLogP2.42
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383673
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
N-(2,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341677
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 94237851
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide (CID 110383674) is N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide is Cc1ccc(C)c(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The InChIKey is MHPOXQPIAGVKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-4-5-12(2)16(8-11)19-17(21)15-9-18-20(13(15)3)14-6-7-24(22,23)10-14/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,21).
What are the key properties of N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 110383674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).