copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate

C24H22CuN6O5 — CID 139206228

IUPACcopper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate
SMILESO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].c1cnn(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/C10H10N6.2C7H6O2.Cu.H2O/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*8-7(9)6-4-2-1-3-5-6;;/h1-10H;2*1-5H,(H,8,9);;1H2/q;;;+2;/p-2
InChIKeyPZCWNZLEUXHQSJ-UHFFFAOYSA-L
MW538.02 g/mol
LogP0.10
Rot. Bonds5

About copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate

copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate (PubChem CID 139206228) has the molecular formula C24H22CuN6O5 and a molecular weight of 538.02 g/mol. Its IUPAC name is copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate.

Molecular Properties

Compound Namecopper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate
PubChem CID139206228
Molecular FormulaC24H22CuN6O5
Molecular Weight538.02 g/mol
Exact Mass537.09
IUPAC Namecopper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate
SMILESO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].c1cnn(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/C10H10N6.2C7H6O2.Cu.H2O/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*8-7(9)6-4-2-1-3-5-6;;/h1-10H;2*1-5H,(H,8,9);;1H2/q;;;+2;/p-2
InChIKeyPZCWNZLEUXHQSJ-UHFFFAOYSA-L
XLogP0.10
TPSA165.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate?
The IUPAC name of copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate (CID 139206228) is copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate.
What is the SMILES notation for copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate?
The canonical SMILES for copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate is O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].c1cnn(C(n2cccn2)n2cccn2)c1.
What is the InChIKey of copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate?
The InChIKey is PZCWNZLEUXHQSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H10N6.2C7H6O2.Cu.H2O/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*8-7(9)6-4-2-1-3-5-6;;/h1-10H;2*1-5H,(H,8,9);;1H2/q;;;+2;/p-2.
What are the key properties of copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate?
copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate has a molecular weight of 538.02 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1-[di(pyrazol-1-yl)methyl]pyrazole;dibenzoate;hydrate is sourced from PubChem (CID 139206228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).