5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide

C20H27N3O3S — CID 110417159

IUPAC5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCCC3CCS(=O)(=O)C3)nn2C)cc1C
InChIInChI=1S/C20H27N3O3S/c1-14-6-7-17(11-15(14)2)19-12-18(22-23(19)3)20(24)21-9-4-5-16-8-10-27(25,26)13-16/h6-7,11-12,16H,4-5,8-10,13H2,1-3H3,(H,21,24)
InChIKeyUVWOLMUCCQGCQS-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.65
Rot. Bonds6

About 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide

5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide (PubChem CID 110417159) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide
PubChem CID110417159
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCCC3CCS(=O)(=O)C3)nn2C)cc1C
InChIInChI=1S/C20H27N3O3S/c1-14-6-7-17(11-15(14)2)19-12-18(22-23(19)3)20(24)21-9-4-5-16-8-10-27(25,26)13-16/h6-7,11-12,16H,4-5,8-10,13H2,1-3H3,(H,21,24)
InChIKeyUVWOLMUCCQGCQS-UHFFFAOYSA-N
XLogP2.65
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)pyrazole-3-carboxamide
CID 51662571
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 28916651
5-(3,4-dimethylphenyl)-N-(2-hydroxy-2-methylpropyl)-1-methylpyrazole-3-carboxamide
CID 110306858
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619727
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
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
5-(3,4-dimethylphenyl)-1-methyl-N-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 110312211
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110610688
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-5-(3,4-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 110309064

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide (CID 110417159) is 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NCCCC3CCS(=O)(=O)C3)nn2C)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is UVWOLMUCCQGCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-6-7-17(11-15(14)2)19-12-18(22-23(19)3)20(24)21-9-4-5-16-8-10-27(25,26)13-16/h6-7,11-12,16H,4-5,8-10,13H2,1-3H3,(H,21,24).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide?
5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110417159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).