copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)

C40H39CuN7O6 — CID 139200657

IUPACcopper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
SMILESCC#N.COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].[Cu+2]
InChIInChI=1S/2C19H19N3O3.C2H3N.Cu/c2*1-13-17(20-12-14-8-7-11-16(25-3)18(14)23)19(24)22(21(13)2)15-9-5-4-6-10-15;1-2-3;/h2*4-12,23H,1-3H3;1H3;/q;;;+2/p-2/b2*20-12+;;
InChIKeyNHWSYBCNBGXYLS-QQKURCPPSA-L
MW777.34 g/mol
LogP5.16
Rot. Bonds8

About copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)

copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) (PubChem CID 139200657) has the molecular formula C40H39CuN7O6 and a molecular weight of 777.34 g/mol. Its IUPAC name is copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate).

Molecular Properties

Compound Namecopper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
PubChem CID139200657
Molecular FormulaC40H39CuN7O6
Molecular Weight777.34 g/mol
Exact Mass776.23
IUPAC Namecopper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
SMILESCC#N.COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].[Cu+2]
InChIInChI=1S/2C19H19N3O3.C2H3N.Cu/c2*1-13-17(20-12-14-8-7-11-16(25-3)18(14)23)19(24)22(21(13)2)15-9-5-4-6-10-15;1-2-3;/h2*4-12,23H,1-3H3;1H3;/q;;;+2/p-2/b2*20-12+;;
InChIKeyNHWSYBCNBGXYLS-QQKURCPPSA-L
XLogP5.16
TPSA166.95 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4095173
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3526394
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135823384
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
4-(1,2-dihydroacenaphthylen-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1099344
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one
CID 1364847

Frequently Asked Questions

What is the IUPAC name of copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)?
The IUPAC name of copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) (CID 139200657) is copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate).
What is the SMILES notation for copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)?
The canonical SMILES for copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) is CC#N.COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-].[Cu+2].
What is the InChIKey of copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)?
The InChIKey is NHWSYBCNBGXYLS-QQKURCPPSA-L. The full InChI is InChI=1S/2C19H19N3O3.C2H3N.Cu/c2*1-13-17(20-12-14-8-7-11-16(25-3)18(14)23)19(24)22(21(13)2)15-9-5-4-6-10-15;1-2-3;/h2*4-12,23H,1-3H3;1H3;/q;;;+2/p-2/b2*20-12+;;.
What are the key properties of copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)?
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) has a molecular weight of 777.34 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate) is sourced from PubChem (CID 139200657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).