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

C21H27N3O5S2 — CID 50753795

IUPAC5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nn2C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C21H27N3O5S2/c1-14-4-5-16(10-15(14)2)20-11-19(22-24(20)18-7-9-31(28,29)13-18)21(25)23(3)17-6-8-30(26,27)12-17/h4-5,10-11,17-18H,6-9,12-13H2,1-3H3
InChIKeyVJUQNKNRKCPLQC-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.79
Rot. Bonds4

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

5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide (PubChem CID 50753795) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
PubChem CID50753795
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nn2C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C21H27N3O5S2/c1-14-4-5-16(10-15(14)2)20-11-19(22-24(20)18-7-9-31(28,29)13-18)21(25)23(3)17-6-8-30(26,27)12-17/h4-5,10-11,17-18H,6-9,12-13H2,1-3H3
InChIKeyVJUQNKNRKCPLQC-UHFFFAOYSA-N
XLogP1.79
TPSA106.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
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-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51662637
(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone
CID 51662645
N-benzyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 52984206
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide (CID 50753795) is 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nn2C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide?
The InChIKey is VJUQNKNRKCPLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-14-4-5-16(10-15(14)2)20-11-19(22-24(20)18-7-9-31(28,29)13-18)21(25)23(3)17-6-8-30(26,27)12-17/h4-5,10-11,17-18H,6-9,12-13H2,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide?
5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 50753795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).