8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine

C29H22ClIN4 — CID 68811593

IUPAC8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine
SMILESClc1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)c2)cn2c(I)cnc12
InChIInChI=1S/C29H22ClIN4/c30-26-16-21(19-34-27(31)18-32-28(26)34)22-17-33-35(20-22)29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-14,16-20,25H,15H2
InChIKeyQAGMQVBZQIJPDF-UHFFFAOYSA-N
MW588.88 g/mol
LogP7.38
Rot. Bonds5

About 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine

8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine (PubChem CID 68811593) has the molecular formula C29H22ClIN4 and a molecular weight of 588.88 g/mol. Its IUPAC name is 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine
PubChem CID68811593
Molecular FormulaC29H22ClIN4
Molecular Weight588.88 g/mol
Exact Mass588.06
IUPAC Name8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine
SMILESClc1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)c2)cn2c(I)cnc12
InChIInChI=1S/C29H22ClIN4/c30-26-16-21(19-34-27(31)18-32-28(26)34)22-17-33-35(20-22)29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-14,16-20,25H,15H2
InChIKeyQAGMQVBZQIJPDF-UHFFFAOYSA-N
XLogP7.38
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine?
The IUPAC name of 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine (CID 68811593) is 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine.
What is the SMILES notation for 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine?
The canonical SMILES for 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine is Clc1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)c2)cn2c(I)cnc12.
What is the InChIKey of 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine?
The InChIKey is QAGMQVBZQIJPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClIN4/c30-26-16-21(19-34-27(31)18-32-28(26)34)22-17-33-35(20-22)29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-14,16-20,25H,15H2.
What are the key properties of 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine?
8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine has a molecular weight of 588.88 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine is sourced from PubChem (CID 68811593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).