methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate

C23H25IN4O2 — CID 172558526

IUPACmethyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)ccn2c(I)cnc12
InChIInChI=1S/C23H25IN4O2/c1-30-22(29)20-18(2-3-28-19(24)11-25-21(20)28)17-10-26-27(12-17)13-23-7-14-4-15(8-23)6-16(5-14)9-23/h2-3,10-12,14-16H,4-9,13H2,1H3
InChIKeyYHHGNIWRGQYHIB-UHFFFAOYSA-N
MW516.38 g/mol
LogP4.81
Rot. Bonds4

About methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate

methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 172558526) has the molecular formula C23H25IN4O2 and a molecular weight of 516.38 g/mol. Its IUPAC name is methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate
PubChem CID172558526
Molecular FormulaC23H25IN4O2
Molecular Weight516.38 g/mol
Exact Mass516.10
IUPAC Namemethyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)ccn2c(I)cnc12
InChIInChI=1S/C23H25IN4O2/c1-30-22(29)20-18(2-3-28-19(24)11-25-21(20)28)17-10-26-27(12-17)13-23-7-14-4-15(8-23)6-16(5-14)9-23/h2-3,10-12,14-16H,4-9,13H2,1H3
InChIKeyYHHGNIWRGQYHIB-UHFFFAOYSA-N
XLogP4.81
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate (CID 172558526) is methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2)ccn2c(I)cnc12.
What is the InChIKey of methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is YHHGNIWRGQYHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN4O2/c1-30-22(29)20-18(2-3-28-19(24)11-25-21(20)28)17-10-26-27(12-17)13-23-7-14-4-15(8-23)6-16(5-14)9-23/h2-3,10-12,14-16H,4-9,13H2,1H3.
What are the key properties of methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate?
methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 516.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(1-adamantylmethyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).