zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate

C22H30Cl2N14O12Zn — CID 139041708

IUPACzinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate
SMILESCO.CO.Cc1cc(C(=O)N/N=C(/N)c2cnccn2)n[nH]1.Cc1cc(C(=O)N/N=C(\N)c2cnccn2)n[nH]1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/2C10H11N7O.2CH4O.2ClHO4.Zn/c2*1-6-4-7(15-14-6)10(18)17-16-9(11)8-5-12-2-3-13-8;2*1-2;2*2-1(3,4)5;/h2*2-5H,1H3,(H2,11,16)(H,14,15)(H,17,18);2*2H,1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyUQVDYBBQPBULRQ-UHFFFAOYSA-L
MW818.86 g/mol
LogP-11.18
Rot. Bonds6

About zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate

zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate (PubChem CID 139041708) has the molecular formula C22H30Cl2N14O12Zn and a molecular weight of 818.86 g/mol. Its IUPAC name is zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate.

Molecular Properties

Compound Namezinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate
PubChem CID139041708
Molecular FormulaC22H30Cl2N14O12Zn
Molecular Weight818.86 g/mol
Exact Mass816.08
IUPAC Namezinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate
SMILESCO.CO.Cc1cc(C(=O)N/N=C(/N)c2cnccn2)n[nH]1.Cc1cc(C(=O)N/N=C(\N)c2cnccn2)n[nH]1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/2C10H11N7O.2CH4O.2ClHO4.Zn/c2*1-6-4-7(15-14-6)10(18)17-16-9(11)8-5-12-2-3-13-8;2*1-2;2*2-1(3,4)5;/h2*2-5H,1H3,(H2,11,16)(H,14,15)(H,17,18);2*2H,1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyUQVDYBBQPBULRQ-UHFFFAOYSA-L
XLogP-11.18
TPSA468.82 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.86
LogP ≤ 5-11.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate?
The IUPAC name of zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate (CID 139041708) is zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate.
What is the SMILES notation for zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate?
The canonical SMILES for zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate is CO.CO.Cc1cc(C(=O)N/N=C(/N)c2cnccn2)n[nH]1.Cc1cc(C(=O)N/N=C(\N)c2cnccn2)n[nH]1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].
What is the InChIKey of zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate?
The InChIKey is UQVDYBBQPBULRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H11N7O.2CH4O.2ClHO4.Zn/c2*1-6-4-7(15-14-6)10(18)17-16-9(11)8-5-12-2-3-13-8;2*1-2;2*2-1(3,4)5;/h2*2-5H,1H3,(H2,11,16)(H,14,15)(H,17,18);2*2H,1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2.
What are the key properties of zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate?
zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate has a molecular weight of 818.86 g/mol, XLogP of -11.18, 6 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide);methanol;diperchlorate is sourced from PubChem (CID 139041708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).