copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate

C19H21CuN7S2 — CID 139057625

IUPACcopper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate
SMILESCc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.[Cu+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C17H21N5.2CNS.Cu/c1-12-8-14(3)21(19-12)10-16-6-5-7-17(18-16)11-22-15(4)9-13(2)20-22;2*2-1-3;/h5-9H,10-11H2,1-4H3;;;/q;2*-1;+2
InChIKeyUTTQICYZGUTMKD-UHFFFAOYSA-N
MW475.11 g/mol
LogP4.12
Rot. Bonds4

About copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate

copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate (PubChem CID 139057625) has the molecular formula C19H21CuN7S2 and a molecular weight of 475.11 g/mol. Its IUPAC name is copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate.

Molecular Properties

Compound Namecopper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate
PubChem CID139057625
Molecular FormulaC19H21CuN7S2
Molecular Weight475.11 g/mol
Exact Mass474.06
IUPAC Namecopper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate
SMILESCc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.[Cu+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C17H21N5.2CNS.Cu/c1-12-8-14(3)21(19-12)10-16-6-5-7-17(18-16)11-22-15(4)9-13(2)20-22;2*2-1-3;/h5-9H,10-11H2,1-4H3;;;/q;2*-1;+2
InChIKeyUTTQICYZGUTMKD-UHFFFAOYSA-N
XLogP4.12
TPSA93.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.11
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Methyl-2-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71813491
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
CID 139129037
2,6-bis((3,5-dimethyl-1H-pyrazol-1-yl)methyl)pyridine
CID 12975816
2-(3-fluoro-2-pyridinyl)-5-[(6-methyl-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 122663171
2,6-Bis[(3-pyridin-2-ylpyrazol-1-yl)methyl]pyridine
CID 5241983
Copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;dinitrate
CID 139153785
2,6-Bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;dibromonickel
CID 139241714
2,6-Bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;dichloronickel
CID 139241716
Cyanoiminomethylideneazanide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+)
CID 168336988
Copper;2,6-bis(pyrazol-1-ylmethyl)pyridine;azide;perchlorate
CID 168337378
Bis(cobalt(2+));bis(2-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);tetraazide
CID 168349023
Dicopper;bis(2-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);tetraazide
CID 168349024

Frequently Asked Questions

What is the IUPAC name of copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate?
The IUPAC name of copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate (CID 139057625) is copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate.
What is the SMILES notation for copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate?
The canonical SMILES for copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate is Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.[Cu+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate?
The InChIKey is UTTQICYZGUTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5.2CNS.Cu/c1-12-8-14(3)21(19-12)10-16-6-5-7-17(18-16)11-22-15(4)9-13(2)20-22;2*2-1-3;/h5-9H,10-11H2,1-4H3;;;/q;2*-1;+2.
What are the key properties of copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate?
copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate has a molecular weight of 475.11 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine;diisothiocyanate is sourced from PubChem (CID 139057625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).