1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium

C12H13IrN2- — CID 58621286

IUPAC1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium
SMILESCCc1[c-]c(-n2cccn2)ccc1C.[Ir]
InChIInChI=1S/C12H13N2.Ir/c1-3-11-9-12(6-5-10(11)2)14-8-4-7-13-14;/h4-8H,3H2,1-2H3;/q-1;
InChIKeyUZWUGVPUMRHQMZ-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.54
Rot. Bonds2

About 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium

1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium (PubChem CID 58621286) has the molecular formula C12H13IrN2- and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium.

Molecular Properties

Compound Name1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium
PubChem CID58621286
Molecular FormulaC12H13IrN2-
Molecular Weight377.47 g/mol
Exact Mass378.07
IUPAC Name1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium
SMILESCCc1[c-]c(-n2cccn2)ccc1C.[Ir]
InChIInChI=1S/C12H13N2.Ir/c1-3-11-9-12(6-5-10(11)2)14-8-4-7-13-14;/h4-8H,3H2,1-2H3;/q-1;
InChIKeyUZWUGVPUMRHQMZ-UHFFFAOYSA-N
XLogP2.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-[6-(difluoromethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]pyrazole
CID 134963629
Iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044134
Platinum;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044135
Iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole
CID 58621152
Iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
CID 59757592
6-Fluoro-6-pyrazol-1-ylcyclohexa-2,4-diene-1-carbonitrile
CID 69480663
1-[(4-Fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazole
CID 117681936
1-[(3E)-5-fluorohexa-3,5-dien-3-yl]pyrazole
CID 154965197
1-(4-Fluorocyclohexa-1,3-dien-1-yl)pyrazole
CID 163944401
1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole
CID 171090123
3-methyl-1-[(5Z)-6-(trifluoromethyl)cycloocta-1,5,7-trien-1-yl]pyrazole
CID 173931948
1-(Cyclohex-1-en-1-yl)-1H-pyrazole
CID 3815896

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium?
The IUPAC name of 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium (CID 58621286) is 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium.
What is the SMILES notation for 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium?
The canonical SMILES for 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium is CCc1[c-]c(-n2cccn2)ccc1C.[Ir].
What is the InChIKey of 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium?
The InChIKey is UZWUGVPUMRHQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2.Ir/c1-3-11-9-12(6-5-10(11)2)14-8-4-7-13-14;/h4-8H,3H2,1-2H3;/q-1;.
What are the key properties of 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium?
1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium has a molecular weight of 377.47 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methylbenzene-2-id-1-yl)pyrazole;iridium is sourced from PubChem (CID 58621286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).