5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide

C19H25N3O4S — CID 51662571

IUPAC5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccc(C)c(C)c2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H25N3O4S/c1-13-4-5-15(10-14(13)2)18-11-17(19(23)20-7-8-26-3)21-22(18)16-6-9-27(24,25)12-16/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,20,23)/t16-/m0/s1
InChIKeyOUFXAAMFDNTFPL-INIZCTEOSA-N
MW391.49 g/mol
LogP1.90
Rot. Bonds6

About 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide

5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide (PubChem CID 51662571) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
PubChem CID51662571
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccc(C)c(C)c2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H25N3O4S/c1-13-4-5-15(10-14(13)2)18-11-17(19(23)20-7-8-26-3)21-22(18)16-6-9-27(24,25)12-16/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,20,23)/t16-/m0/s1
InChIKeyOUFXAAMFDNTFPL-INIZCTEOSA-N
XLogP1.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 28916651
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
CID 50753795
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
CID 42343543
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 95860126
N-(2,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341677
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide (CID 51662571) is 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide is COCCNC(=O)c1cc(-c2ccc(C)c(C)c2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The InChIKey is OUFXAAMFDNTFPL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-4-5-15(10-14(13)2)18-11-17(19(23)20-7-8-26-3)21-22(18)16-6-9-27(24,25)12-16/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 51662571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).