5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C18H22ClN3O3S — CID 18268559

IUPAC5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)N(C)C3CCS(=O)(=O)C3)c2Cl)cc1
InChIInChI=1S/C18H22ClN3O3S/c1-12-4-6-14(7-5-12)10-22-17(19)16(13(2)20-22)18(23)21(3)15-8-9-26(24,25)11-15/h4-7,15H,8-11H2,1-3H3
InChIKeyMPQGWOJQEYFLJW-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.46
Rot. Bonds4

About 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 18268559) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID18268559
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)N(C)C3CCS(=O)(=O)C3)c2Cl)cc1
InChIInChI=1S/C18H22ClN3O3S/c1-12-4-6-14(7-5-12)10-22-17(19)16(13(2)20-22)18(23)21(3)15-8-9-26(24,25)11-15/h4-7,15H,8-11H2,1-3H3
InChIKeyMPQGWOJQEYFLJW-UHFFFAOYSA-N
XLogP2.46
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-benzyl-5-chloro-N-cycloheptyl-N,3-dimethylpyrazole-4-carboxamide
CID 55469052
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4650916
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 9083217
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide
CID 92519358
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24679513
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 8939553
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 6599419
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868683

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 18268559) is 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)N(C)C3CCS(=O)(=O)C3)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is MPQGWOJQEYFLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-12-4-6-14(7-5-12)10-22-17(19)16(13(2)20-22)18(23)21(3)15-8-9-26(24,25)11-15/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 18268559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).