N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide

C18H15Cl2N3O3S2 — CID 121077751

IUPACN-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H15Cl2N3O3S2/c19-13-4-3-11(8-14(13)20)21-18(24)15-9-16(17-2-1-6-27-17)23(22-15)12-5-7-28(25,26)10-12/h1-4,6,8-9,12H,5,7,10H2,(H,21,24)
InChIKeyFMQNJMDTTNDMFF-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.53
Rot. Bonds4

About N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide

N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 121077751) has the molecular formula C18H15Cl2N3O3S2 and a molecular weight of 456.38 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID121077751
Molecular FormulaC18H15Cl2N3O3S2
Molecular Weight456.38 g/mol
Exact Mass454.99
IUPAC NameN-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H15Cl2N3O3S2/c19-13-4-3-11(8-14(13)20)21-18(24)15-9-16(17-2-1-6-27-17)23(22-15)12-5-7-28(25,26)10-12/h1-4,6,8-9,12H,5,7,10H2,(H,21,24)
InChIKeyFMQNJMDTTNDMFF-UHFFFAOYSA-N
XLogP4.53
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662325
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320
N-(3-bromo-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662336
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077752
1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 50753353
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753476
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662222
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone
CID 50753279
N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662215
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 121077751) is N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is FMQNJMDTTNDMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3S2/c19-13-4-3-11(8-14(13)20)21-18(24)15-9-16(17-2-1-6-27-17)23(22-15)12-5-7-28(25,26)10-12/h1-4,6,8-9,12H,5,7,10H2,(H,21,24).
What are the key properties of N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide?
N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 456.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 121077751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).