5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide

C17H20ClN3O3S — CID 110336249

IUPAC5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide
SMILESCCN(C(=O)c1cc(-c2ccc(Cl)cc2)n(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O3S/c1-3-21(14-8-9-25(23,24)11-14)17(22)15-10-16(20(2)19-15)12-4-6-13(18)7-5-12/h4-7,10,14H,3,8-9,11H2,1-2H3
InChIKeyRLRIYXBBGOKMFQ-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.39
Rot. Bonds4

About 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide (PubChem CID 110336249) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide
PubChem CID110336249
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide
SMILESCCN(C(=O)c1cc(-c2ccc(Cl)cc2)n(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O3S/c1-3-21(14-8-9-25(23,24)11-14)17(22)15-10-16(20(2)19-15)12-4-6-13(18)7-5-12/h4-7,10,14H,3,8-9,11H2,1-2H3
InChIKeyRLRIYXBBGOKMFQ-UHFFFAOYSA-N
XLogP2.39
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 110336255
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2569152
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 134012563
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 95661365
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-1-(3-methylphenyl)pyrazole-3-carboxamide
CID 110372840
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 60716770
6-(diethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridazine-3-carboxamide
CID 109123689
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide (CID 110336249) is 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide is CCN(C(=O)c1cc(-c2ccc(Cl)cc2)n(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide?
The InChIKey is RLRIYXBBGOKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-3-21(14-8-9-25(23,24)11-14)17(22)15-10-16(20(2)19-15)12-4-6-13(18)7-5-12/h4-7,10,14H,3,8-9,11H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide has a molecular weight of 381.89 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110336249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).