copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride

C33H31Cl2CuN7 — CID 139071479

IUPACcopper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride
SMILESCC#N.Cc1cc(-c2ccccc2)nn1C(n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Cl-].[Cl-].[Cu+2]
InChIInChI=1S/C31H28N6.C2H3N.2ClH.Cu/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-3;;;/h4-21,31H,1-3H3;1H3;2*1H;/q;;;;+2/p-2
InChIKeyVSKBCHSAOCDEOW-UHFFFAOYSA-L
MW660.11 g/mol
LogP1.29
Rot. Bonds6

About copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride

copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride (PubChem CID 139071479) has the molecular formula C33H31Cl2CuN7 and a molecular weight of 660.11 g/mol. Its IUPAC name is copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride.

Molecular Properties

Compound Namecopper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride
PubChem CID139071479
Molecular FormulaC33H31Cl2CuN7
Molecular Weight660.11 g/mol
Exact Mass658.13
IUPAC Namecopper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride
SMILESCC#N.Cc1cc(-c2ccccc2)nn1C(n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Cl-].[Cl-].[Cu+2]
InChIInChI=1S/C31H28N6.C2H3N.2ClH.Cu/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-3;;;/h4-21,31H,1-3H3;1H3;2*1H;/q;;;;+2/p-2
InChIKeyVSKBCHSAOCDEOW-UHFFFAOYSA-L
XLogP1.29
TPSA77.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.11
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride?
The IUPAC name of copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride (CID 139071479) is copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride.
What is the SMILES notation for copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride?
The canonical SMILES for copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride is CC#N.Cc1cc(-c2ccccc2)nn1C(n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Cl-].[Cl-].[Cu+2].
What is the InChIKey of copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride?
The InChIKey is VSKBCHSAOCDEOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H28N6.C2H3N.2ClH.Cu/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-3;;;/h4-21,31H,1-3H3;1H3;2*1H;/q;;;;+2/p-2.
What are the key properties of copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride?
copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride has a molecular weight of 660.11 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;1-[bis(5-methyl-3-phenylpyrazol-1-yl)methyl]-5-methyl-3-phenylpyrazole;dichloride is sourced from PubChem (CID 139071479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).