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

C32H22Cl2CuIN8O4 — CID 162198562

IUPACcopper(1+);methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1I.[C-]#N.[Cu+]
InChIInChI=1S/C16H11ClN4O2.C15H11ClIN3O2.CN.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;;/q;;-1;+1
InChIKeyVJJJNXJLXMFJSG-UHFFFAOYSA-N
MW843.94 g/mol
LogP6.41
Rot. Bonds6

About copper(1+);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+);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 162198562) has the molecular formula C32H22Cl2CuIN8O4 and a molecular weight of 843.94 g/mol. Its IUPAC name is copper(1+);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+);methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide
PubChem CID162198562
Molecular FormulaC32H22Cl2CuIN8O4
Molecular Weight843.94 g/mol
Exact Mass841.95
IUPAC Namecopper(1+);methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1I.[C-]#N.[Cu+]
InChIInChI=1S/C16H11ClN4O2.C15H11ClIN3O2.CN.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;;/q;;-1;+1
InChIKeyVJJJNXJLXMFJSG-UHFFFAOYSA-N
XLogP6.41
TPSA161.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.94
LogP ≤ 56.41
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+);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+);methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide (CID 162198562) is copper(1+);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+);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+);methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide is 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+);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 VJJJNXJLXMFJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2.C15H11ClIN3O2.CN.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;;/q;;-1;+1.
What are the key properties of copper(1+);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+);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 843.94 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);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 162198562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).