1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide

C18H18ClN3O3S2 — CID 112794417

IUPAC1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NC3(C)CCS(=O)(=O)C3)cc12
InChIInChI=1S/C18H18ClN3O3S2/c1-11-14-9-15(16(23)20-18(2)7-8-27(24,25)10-18)26-17(14)22(21-11)13-5-3-12(19)4-6-13/h3-6,9H,7-8,10H2,1-2H3,(H,20,23)
InChIKeyXGWLFNRZPFRJFH-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.36
Rot. Bonds3

About 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide

1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112794417) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112794417
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NC3(C)CCS(=O)(=O)C3)cc12
InChIInChI=1S/C18H18ClN3O3S2/c1-11-14-9-15(16(23)20-18(2)7-8-27(24,25)10-18)26-17(14)22(21-11)13-5-3-12(19)4-6-13/h3-6,9H,7-8,10H2,1-2H3,(H,20,23)
InChIKeyXGWLFNRZPFRJFH-UHFFFAOYSA-N
XLogP3.36
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-methyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 40651727
N-(3-aminopropyl)-1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119408170
1-(4-chlorophenyl)-3-methyl-N-pentan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 3971166
1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 112793473
1-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2410323
1-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 5176573
3-[[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]propyl-dimethylazanium
CID 2420928
N-(2-amino-1-cyclopropylethyl)-1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119616799
N-(3-aminobutyl)-1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498714
5-bromo-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
CID 79934442
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 112794417) is 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)NC3(C)CCS(=O)(=O)C3)cc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is XGWLFNRZPFRJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-11-14-9-15(16(23)20-18(2)7-8-27(24,25)10-18)26-17(14)22(21-11)13-5-3-12(19)4-6-13/h3-6,9H,7-8,10H2,1-2H3,(H,20,23).
What are the key properties of 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 423.95 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112794417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).