(4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone

C8H6BrIN4O — CID 1043163

IUPAC(4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(I)c(C(=O)n2cc(Br)cn2)n1
InChIInChI=1S/C8H6BrIN4O/c1-13-4-6(10)7(12-13)8(15)14-3-5(9)2-11-14/h2-4H,1H3
InChIKeyHBQUOMQYBZXLCI-UHFFFAOYSA-N
MW380.97 g/mol
LogP1.67
Rot. Bonds1

About (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone

(4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone (PubChem CID 1043163) has the molecular formula C8H6BrIN4O and a molecular weight of 380.97 g/mol. Its IUPAC name is (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone
PubChem CID1043163
Molecular FormulaC8H6BrIN4O
Molecular Weight380.97 g/mol
Exact Mass379.88
IUPAC Name(4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(I)c(C(=O)n2cc(Br)cn2)n1
InChIInChI=1S/C8H6BrIN4O/c1-13-4-6(10)7(12-13)8(15)14-3-5(9)2-11-14/h2-4H,1H3
InChIKeyHBQUOMQYBZXLCI-UHFFFAOYSA-N
XLogP1.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.97
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone (CID 1043163) is (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone is Cn1cc(I)c(C(=O)n2cc(Br)cn2)n1.
What is the InChIKey of (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone?
The InChIKey is HBQUOMQYBZXLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIN4O/c1-13-4-6(10)7(12-13)8(15)14-3-5(9)2-11-14/h2-4H,1H3.
What are the key properties of (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone?
(4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone has a molecular weight of 380.97 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopyrazol-1-yl)-(4-iodo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 1043163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).