1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

C15H15Cl2N3O4S — CID 45147719

IUPAC1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccn(COc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C15H15Cl2N3O4S/c16-11-2-1-3-13(14(11)17)24-9-20-6-4-12(19-20)15(21)18-10-5-7-25(22,23)8-10/h1-4,6,10H,5,7-9H2,(H,18,21)
InChIKeyDZEOIQRJUQYCIT-UHFFFAOYSA-N
MW404.28 g/mol
LogP2.14
Rot. Bonds5

About 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (PubChem CID 45147719) has the molecular formula C15H15Cl2N3O4S and a molecular weight of 404.28 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
PubChem CID45147719
Molecular FormulaC15H15Cl2N3O4S
Molecular Weight404.28 g/mol
Exact Mass403.02
IUPAC Name1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccn(COc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C15H15Cl2N3O4S/c16-11-2-1-3-13(14(11)17)24-9-20-6-4-12(19-20)15(21)18-10-5-7-25(22,23)8-10/h1-4,6,10H,5,7-9H2,(H,18,21)
InChIKeyDZEOIQRJUQYCIT-UHFFFAOYSA-N
XLogP2.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-bromo-2-pyridinyl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 4774786
1-[(2-methylphenoxy)methyl]-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 19277504
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19322885
1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19269696
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296854
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51726457
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide
CID 4776755
N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19334987
1-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopropylpyrazole-3-carboxamide
CID 19271346
1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19283215
1-[(2,3-dichlorophenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]pyrazole-3-carboxamide
CID 19269681

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (CID 45147719) is 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccn(COc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The InChIKey is DZEOIQRJUQYCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O4S/c16-11-2-1-3-13(14(11)17)24-9-20-6-4-12(19-20)15(21)18-10-5-7-25(22,23)8-10/h1-4,6,10H,5,7-9H2,(H,18,21).
What are the key properties of 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide has a molecular weight of 404.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 45147719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).