copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide

C33H26Cl2CuIN8O4 — CID 160574095

IUPACcopper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide
SMILESC.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1I.[C-]#N.[Cu+]
InChIInChI=1S/C16H11ClN4O2.C15H11ClIN3O2.CN.CH4.Cu/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14;1-22-15(21)14-12(17)8-20(19-14)7-9-2-3-13-10(4-9)5-11(16)6-18-13;1-2;;/h2-5,7,9H,8H2,1H3;2-6,8H,7H2,1H3;;1H4;/q;;-1;;+1
InChIKeyCDEZSBCIQLNDGD-UHFFFAOYSA-N
MW859.98 g/mol
LogP7.05
Rot. Bonds6

About copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide

copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide (PubChem CID 160574095) has the molecular formula C33H26Cl2CuIN8O4 and a molecular weight of 859.98 g/mol. Its IUPAC name is copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide.

Molecular Properties

Compound Namecopper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide
PubChem CID160574095
Molecular FormulaC33H26Cl2CuIN8O4
Molecular Weight859.98 g/mol
Exact Mass857.98
IUPAC Namecopper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide
SMILESC.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1I.[C-]#N.[Cu+]
InChIInChI=1S/C16H11ClN4O2.C15H11ClIN3O2.CN.CH4.Cu/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14;1-22-15(21)14-12(17)8-20(19-14)7-9-2-3-13-10(4-9)5-11(16)6-18-13;1-2;;/h2-5,7,9H,8H2,1H3;2-6,8H,7H2,1H3;;1H4;/q;;-1;;+1
InChIKeyCDEZSBCIQLNDGD-UHFFFAOYSA-N
XLogP7.05
TPSA161.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.98
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide?
The IUPAC name of copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide (CID 160574095) is copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide.
What is the SMILES notation for copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide?
The canonical SMILES for copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide is C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1I.[C-]#N.[Cu+].
What is the InChIKey of copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide?
The InChIKey is CDEZSBCIQLNDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2.C15H11ClIN3O2.CN.CH4.Cu/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14;1-22-15(21)14-12(17)8-20(19-14)7-9-2-3-13-10(4-9)5-11(16)6-18-13;1-2;;/h2-5,7,9H,8H2,1H3;2-6,8H,7H2,1H3;;1H4;/q;;-1;;+1.
What are the key properties of copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide?
copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide has a molecular weight of 859.98 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide is sourced from PubChem (CID 160574095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).