4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide

C7H10BrN3O2S — CID 166241692

IUPAC4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)N=S(C)(C)=O
InChIInChI=1S/C7H10BrN3O2S/c1-11-6(5(8)4-9-11)7(12)10-14(2,3)13/h4H,1-3H3
InChIKeyASBBWPQOBNSKTD-UHFFFAOYSA-N
MW280.15 g/mol
LogP1.05
Rot. Bonds1

About 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide

4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide (PubChem CID 166241692) has the molecular formula C7H10BrN3O2S and a molecular weight of 280.15 g/mol. Its IUPAC name is 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide
PubChem CID166241692
Molecular FormulaC7H10BrN3O2S
Molecular Weight280.15 g/mol
Exact Mass278.97
IUPAC Name4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)N=S(C)(C)=O
InChIInChI=1S/C7H10BrN3O2S/c1-11-6(5(8)4-9-11)7(12)10-14(2,3)13/h4H,1-3H3
InChIKeyASBBWPQOBNSKTD-UHFFFAOYSA-N
XLogP1.05
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 114639107
1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one
CID 114668964
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
CID 114641403
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641811
(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone
CID 130576559
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-bromophenyl)ethanone
CID 114639897
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
(4-bromo-1-methylpyrazol-5-yl)-pyridazin-4-ylmethanone
CID 105135299

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide (CID 166241692) is 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)N=S(C)(C)=O.
What is the InChIKey of 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide?
The InChIKey is ASBBWPQOBNSKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2S/c1-11-6(5(8)4-9-11)7(12)10-14(2,3)13/h4H,1-3H3.
What are the key properties of 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide has a molecular weight of 280.15 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 166241692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).