bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole

C9H13BrN2OZn — CID 157044511

IUPACbromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole
SMILESCn1cc(C2C[CH-]CCO2)cn1.[Zn+]Br
InChIInChI=1S/C9H13N2O.BrH.Zn/c1-11-7-8(6-10-11)9-4-2-3-5-12-9;;/h2,6-7,9H,3-5H2,1H3;1H;/q-1;;+2/p-1
InChIKeyHKUPAQDGIFFOQQ-UHFFFAOYSA-M
MW310.51 g/mol
LogP2.32
Rot. Bonds1

About bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole

bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole (PubChem CID 157044511) has the molecular formula C9H13BrN2OZn and a molecular weight of 310.51 g/mol. Its IUPAC name is bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole.

Molecular Properties

Compound Namebromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole
PubChem CID157044511
Molecular FormulaC9H13BrN2OZn
Molecular Weight310.51 g/mol
Exact Mass307.95
IUPAC Namebromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole
SMILESCn1cc(C2C[CH-]CCO2)cn1.[Zn+]Br
InChIInChI=1S/C9H13N2O.BrH.Zn/c1-11-7-8(6-10-11)9-4-2-3-5-12-9;;/h2,6-7,9H,3-5H2,1H3;1H;/q-1;;+2/p-1
InChIKeyHKUPAQDGIFFOQQ-UHFFFAOYSA-M
XLogP2.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole?
The IUPAC name of bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole (CID 157044511) is bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole.
What is the SMILES notation for bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole?
The canonical SMILES for bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole is Cn1cc(C2C[CH-]CCO2)cn1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole?
The InChIKey is HKUPAQDGIFFOQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N2O.BrH.Zn/c1-11-7-8(6-10-11)9-4-2-3-5-12-9;;/h2,6-7,9H,3-5H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole?
bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole has a molecular weight of 310.51 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);1-methyl-4-(3,4,5,6-tetrahydro-2H-pyran-4-id-2-yl)pyrazole is sourced from PubChem (CID 157044511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).