iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile

C14H15IrN4- — CID 155646406

IUPACiridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile
SMILESCCC(CC)c1c[c-]c(-n2ccc(C#N)n2)cn1.[Ir]
InChIInChI=1S/C14H15N4.Ir/c1-3-11(4-2)14-6-5-13(10-16-14)18-8-7-12(9-15)17-18;/h6-8,10-11H,3-4H2,1-2H3;/q-1;
InChIKeyHUXQWWVOMQYNFV-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.84
Rot. Bonds4

About iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile

iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile (PubChem CID 155646406) has the molecular formula C14H15IrN4- and a molecular weight of 431.52 g/mol. Its IUPAC name is iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Nameiridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile
PubChem CID155646406
Molecular FormulaC14H15IrN4-
Molecular Weight431.52 g/mol
Exact Mass432.09
IUPAC Nameiridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile
SMILESCCC(CC)c1c[c-]c(-n2ccc(C#N)n2)cn1.[Ir]
InChIInChI=1S/C14H15N4.Ir/c1-3-11(4-2)14-6-5-13(10-16-14)18-8-7-12(9-15)17-18;/h6-8,10-11H,3-4H2,1-2H3;/q-1;
InChIKeyHUXQWWVOMQYNFV-UHFFFAOYSA-N
XLogP2.84
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile?
The IUPAC name of iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile (CID 155646406) is iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile?
The canonical SMILES for iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile is CCC(CC)c1c[c-]c(-n2ccc(C#N)n2)cn1.[Ir].
What is the InChIKey of iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile?
The InChIKey is HUXQWWVOMQYNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N4.Ir/c1-3-11(4-2)14-6-5-13(10-16-14)18-8-7-12(9-15)17-18;/h6-8,10-11H,3-4H2,1-2H3;/q-1;.
What are the key properties of iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile?
iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile has a molecular weight of 431.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(6-pentan-3-yl-4H-pyridin-4-id-3-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 155646406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).