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

C19H18BrN3O3S2 — CID 121077752

IUPACN-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H18BrN3O3S2/c1-12-9-13(20)4-5-15(12)21-19(24)16-10-17(18-3-2-7-27-18)23(22-16)14-6-8-28(25,26)11-14/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,21,24)
InChIKeyYOGXEMVNHDIUQK-UHFFFAOYSA-N
MW480.41 g/mol
LogP4.29
Rot. Bonds4

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

N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 121077752) has the molecular formula C19H18BrN3O3S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID121077752
Molecular FormulaC19H18BrN3O3S2
Molecular Weight480.41 g/mol
Exact Mass479.00
IUPAC NameN-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H18BrN3O3S2/c1-12-9-13(20)4-5-15(12)21-19(24)16-10-17(18-3-2-7-27-18)23(22-16)14-6-8-28(25,26)11-14/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,21,24)
InChIKeyYOGXEMVNHDIUQK-UHFFFAOYSA-N
XLogP4.29
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662325
N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077751
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320
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
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662253
N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662215
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 110309840
N-(3-bromo-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662519

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 121077752) is N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide is Cc1cc(Br)ccc1NC(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is YOGXEMVNHDIUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S2/c1-12-9-13(20)4-5-15(12)21-19(24)16-10-17(18-3-2-7-27-18)23(22-16)14-6-8-28(25,26)11-14/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,21,24).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide?
N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 480.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 121077752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).