iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine

C12H15IrN3-2 — CID 58038517

IUPACiridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine
SMILESCNCc1cc[c-]c(N2C=CC(C)[N-]2)c1.[Ir]
InChIInChI=1S/C12H15N3.Ir/c1-10-6-7-15(14-10)12-5-3-4-11(8-12)9-13-2;/h3-4,6-8,10,13H,9H2,1-2H3;/q-2;
InChIKeyJSPVVKAJNOYGJF-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.21
Rot. Bonds3

About iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine

iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine (PubChem CID 58038517) has the molecular formula C12H15IrN3-2 and a molecular weight of 393.49 g/mol. Its IUPAC name is iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine.

Molecular Properties

Compound Nameiridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine
PubChem CID58038517
Molecular FormulaC12H15IrN3-2
Molecular Weight393.49 g/mol
Exact Mass394.09
IUPAC Nameiridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine
SMILESCNCc1cc[c-]c(N2C=CC(C)[N-]2)c1.[Ir]
InChIInChI=1S/C12H15N3.Ir/c1-10-6-7-15(14-10)12-5-3-4-11(8-12)9-13-2;/h3-4,6-8,10,13H,9H2,1-2H3;/q-2;
InChIKeyJSPVVKAJNOYGJF-UHFFFAOYSA-N
XLogP2.21
TPSA29.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dihydroindol-4-ide;methylazanide;tungsten(2+)
CID 57617893
2-Phenyl-1,3-dihydropyrrol-3-ide;yttrium
CID 58813739
iridium;N-methyl-1-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]methanamine
CID 59582836
5,5-dimethyl-1H-cyclopenta[b]pyrrole
CID 90976913
5-ethylidene-1H-cyclopenta[b]pyrrole
CID 91395877
6-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridine
CID 126583299
5,6-dihydro-1H-indol-6-amine
CID 130180761
(6S)-6-methyl-5,6-dihydro-1H-pyrrolo[3,2-c]pyridine
CID 130453344
5-Methyl-1,6-dihydropyrrolo[3,2-c]pyridine
CID 130453507
5-Ethyl-1,6-dihydropyrrolo[3,2-c]pyridine
CID 142955539
5-Methyl-1,5-dihydrocyclopenta[b]pyrrole
CID 144296127
5,6-dihydro-1H-indole;ethane
CID 144548243

Frequently Asked Questions

What is the IUPAC name of iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine?
The IUPAC name of iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine (CID 58038517) is iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine.
What is the SMILES notation for iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine?
The canonical SMILES for iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine is CNCc1cc[c-]c(N2C=CC(C)[N-]2)c1.[Ir].
What is the InChIKey of iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine?
The InChIKey is JSPVVKAJNOYGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.Ir/c1-10-6-7-15(14-10)12-5-3-4-11(8-12)9-13-2;/h3-4,6-8,10,13H,9H2,1-2H3;/q-2;.
What are the key properties of iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine?
iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine has a molecular weight of 393.49 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;N-methyl-1-[3-(3-methyl-3H-pyrazol-2-id-1-yl)benzene-4-id-1-yl]methanamine is sourced from PubChem (CID 58038517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).