zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride

C21H16Cl2N4Zn — CID 78427435

IUPACzinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride
SMILES[Cl-].[Cl-].[Zn+2].c1ccc2c(C(n3cccn3)n3cccn3)c3ccccc3cc2c1
InChIInChI=1S/C21H16N4.2ClH.Zn/c1-3-9-18-16(7-1)15-17-8-2-4-10-19(17)20(18)21(24-13-5-11-22-24)25-14-6-12-23-25;;;/h1-15,21H;2*1H;/q;;;+2/p-2
InChIKeyOMDJSVLOQBXNKW-UHFFFAOYSA-L
MW460.68 g/mol
LogP-1.51
Rot. Bonds3

About zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride

zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride (PubChem CID 78427435) has the molecular formula C21H16Cl2N4Zn and a molecular weight of 460.68 g/mol. Its IUPAC name is zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride.

Molecular Properties

Compound Namezinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride
PubChem CID78427435
Molecular FormulaC21H16Cl2N4Zn
Molecular Weight460.68 g/mol
Exact Mass458.00
IUPAC Namezinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride
SMILES[Cl-].[Cl-].[Zn+2].c1ccc2c(C(n3cccn3)n3cccn3)c3ccccc3cc2c1
InChIInChI=1S/C21H16N4.2ClH.Zn/c1-3-9-18-16(7-1)15-17-8-2-4-10-19(17)20(18)21(24-13-5-11-22-24)25-14-6-12-23-25;;;/h1-15,21H;2*1H;/q;;;+2/p-2
InChIKeyOMDJSVLOQBXNKW-UHFFFAOYSA-L
XLogP-1.51
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(dichloromethyl)anthracene
CID 4281288
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
2-anthracen-9-yl-2-phenylethanol
CID 87369453
3-ethyl-1-pyrazol-1-ylisoquinoline
CID 58621090
(1S)-1-anthracen-9-yl-2-fluoroethanamine
CID 171197554
9-(2,2,5,5-tetramethylhexan-3-yl)anthracene
CID 143687855
5-anthracen-9-yl-1-methylpyrazole
CID 134835386
[anthracen-9-yl(phenyl)methyl]-triphenylphosphanium chloride
CID 71327082
9-(1-deuteriooxy-2,2,2-trifluoroethyl)anthracene
CID 22850478
(2S)-2-amino-2-anthracen-9-ylethanol
CID 11623207
9-(1-phenylbut-3-enyl)anthracene
CID 132849936
(3R)-3-anthracen-9-yl-2,2-difluoro-3-hydroxy-1-phenylpropan-1-one
CID 139124035

Frequently Asked Questions

What is the IUPAC name of zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride?
The IUPAC name of zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride (CID 78427435) is zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride.
What is the SMILES notation for zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride?
The canonical SMILES for zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride is [Cl-].[Cl-].[Zn+2].c1ccc2c(C(n3cccn3)n3cccn3)c3ccccc3cc2c1.
What is the InChIKey of zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride?
The InChIKey is OMDJSVLOQBXNKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16N4.2ClH.Zn/c1-3-9-18-16(7-1)15-17-8-2-4-10-19(17)20(18)21(24-13-5-11-22-24)25-14-6-12-23-25;;;/h1-15,21H;2*1H;/q;;;+2/p-2.
What are the key properties of zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride?
zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride has a molecular weight of 460.68 g/mol, XLogP of -1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1-[anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole;dichloride is sourced from PubChem (CID 78427435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).