(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone

C9H6BrIN2OS — CID 130576559

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone
SMILESCn1ncc(Br)c1C(=O)c1sccc1I
InChIInChI=1S/C9H6BrIN2OS/c1-13-7(5(10)4-12-13)8(14)9-6(11)2-3-15-9/h2-4H,1H3
InChIKeyJAGZOSAZPBIVLE-UHFFFAOYSA-N
MW397.04 g/mol
LogP3.08
Rot. Bonds2

About (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone

(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone (PubChem CID 130576559) has the molecular formula C9H6BrIN2OS and a molecular weight of 397.04 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone
PubChem CID130576559
Molecular FormulaC9H6BrIN2OS
Molecular Weight397.04 g/mol
Exact Mass395.84
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone
SMILESCn1ncc(Br)c1C(=O)c1sccc1I
InChIInChI=1S/C9H6BrIN2OS/c1-13-7(5(10)4-12-13)8(14)9-6(11)2-3-15-9/h2-4H,1H3
InChIKeyJAGZOSAZPBIVLE-UHFFFAOYSA-N
XLogP3.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.04
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-1-methylpyrazol-5-yl)-(3-methoxythiophen-2-yl)methanone
CID 115809517
(4-bromo-1-methylpyrazol-5-yl)-pyridazin-4-ylmethanone
CID 105135299
(4-bromo-1-methylpyrazol-5-yl)-(2H-triazol-4-yl)methanone
CID 114641783
(4-bromo-5-methylthiophen-2-yl)-(3-iodothiophen-2-yl)methanone
CID 130576016
(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone
CID 115814986
(5-amino-2-pyridinyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114670896
(4-bromo-1-methylpyrazol-5-yl)-(4-methyl-3-pyridinyl)methanone
CID 114877543
(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methanone
CID 114641496
(4-amino-3-bromophenyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114669784
4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide
CID 166241692
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
(2-amino-5-fluorophenyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114642162

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone (CID 130576559) is (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone is Cn1ncc(Br)c1C(=O)c1sccc1I.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone?
The InChIKey is JAGZOSAZPBIVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIN2OS/c1-13-7(5(10)4-12-13)8(14)9-6(11)2-3-15-9/h2-4H,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone?
(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone has a molecular weight of 397.04 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone is sourced from PubChem (CID 130576559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).