sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide

C23H26IN12NaO — CID 23700168

IUPACsodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide
SMILESCC(C)=O.[I-].[Na+].c1cnn(C(n2cccn2)n2cccn2)c1.c1cnn(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/2C10H10N6.C3H6O.HI.Na/c2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3(2)4;;/h2*1-10H;1-2H3;1H;/q;;;;+1/p-1
InChIKeyGWNAXSGRGHDVHD-UHFFFAOYSA-M
MW636.44 g/mol
LogP-3.74
Rot. Bonds6

About sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide

sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide (PubChem CID 23700168) has the molecular formula C23H26IN12NaO and a molecular weight of 636.44 g/mol. Its IUPAC name is sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide.

Molecular Properties

Compound Namesodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide
PubChem CID23700168
Molecular FormulaC23H26IN12NaO
Molecular Weight636.44 g/mol
Exact Mass636.13
IUPAC Namesodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide
SMILESCC(C)=O.[I-].[Na+].c1cnn(C(n2cccn2)n2cccn2)c1.c1cnn(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/2C10H10N6.C3H6O.HI.Na/c2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3(2)4;;/h2*1-10H;1-2H3;1H;/q;;;;+1/p-1
InChIKeyGWNAXSGRGHDVHD-UHFFFAOYSA-M
XLogP-3.74
TPSA123.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.44
LogP ≤ 5-3.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide?
The IUPAC name of sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide (CID 23700168) is sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide.
What is the SMILES notation for sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide?
The canonical SMILES for sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide is CC(C)=O.[I-].[Na+].c1cnn(C(n2cccn2)n2cccn2)c1.c1cnn(C(n2cccn2)n2cccn2)c1.
What is the InChIKey of sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide?
The InChIKey is GWNAXSGRGHDVHD-UHFFFAOYSA-M. The full InChI is InChI=1S/2C10H10N6.C3H6O.HI.Na/c2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3(2)4;;/h2*1-10H;1-2H3;1H;/q;;;;+1/p-1.
What are the key properties of sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide?
sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide has a molecular weight of 636.44 g/mol, XLogP of -3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(1-[di(pyrazol-1-yl)methyl]pyrazole);propan-2-one;iodide is sourced from PubChem (CID 23700168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).