1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium

C16H8F3IrN2O- — CID 59858933

IUPAC1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium
SMILESFC(F)(F)c1ccn(-c2[c-]ccc3c2oc2ccccc23)n1.[Ir]
InChIInChI=1S/C16H8F3N2O.Ir/c17-16(18,19)14-8-9-21(20-14)12-6-3-5-11-10-4-1-2-7-13(10)22-15(11)12;/h1-5,7-9H;/q-1;
InChIKeyKADPZJHKZBVWJV-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.59
Rot. Bonds1

About 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium

1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium (PubChem CID 59858933) has the molecular formula C16H8F3IrN2O- and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium.

Molecular Properties

Compound Name1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium
PubChem CID59858933
Molecular FormulaC16H8F3IrN2O-
Molecular Weight493.46 g/mol
Exact Mass494.02
IUPAC Name1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium
SMILESFC(F)(F)c1ccn(-c2[c-]ccc3c2oc2ccccc23)n1.[Ir]
InChIInChI=1S/C16H8F3N2O.Ir/c17-16(18,19)14-8-9-21(20-14)12-6-3-5-11-10-4-1-2-7-13(10)22-15(11)12;/h1-5,7-9H;/q-1;
InChIKeyKADPZJHKZBVWJV-UHFFFAOYSA-N
XLogP4.59
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(3-(1-benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 805325
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CID 2175336
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
CID 16190124
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-fluoropiperidine
CID 70713033
2-(1-Benzofuran-2-ylmethyl)-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168282348
1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
CID 56896286
1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
CID 56919391
1-[(3-Fluorophenyl)methyl]-3-(furan-2-yl)-4-phenylpyrazole
CID 177650959
4-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,4-oxazepane
CID 70706720
4-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2,2-dimethylmorpholine
CID 70717764
3-(1-benzofuran-2-yl)-1-benzyl-4-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-1H-pyrazole
CID 70751255
4-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-ethylmorpholine
CID 70761409

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium?
The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium (CID 59858933) is 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium.
What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium?
The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium is FC(F)(F)c1ccn(-c2[c-]ccc3c2oc2ccccc23)n1.[Ir].
What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium?
The InChIKey is KADPZJHKZBVWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N2O.Ir/c17-16(18,19)14-8-9-21(20-14)12-6-3-5-11-10-4-1-2-7-13(10)22-15(11)12;/h1-5,7-9H;/q-1;.
What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium?
1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium has a molecular weight of 493.46 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dibenzofuran-3-id-4-yl)-3-(trifluoromethyl)pyrazole;iridium is sourced from PubChem (CID 59858933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).