3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine

C18H18ClIN4 — CID 10049549

IUPAC3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine
SMILESClc1ccc(N2CCN(Cc3cnn4c(I)cccc34)CC2)cc1
InChIInChI=1S/C18H18ClIN4/c19-15-4-6-16(7-5-15)23-10-8-22(9-11-23)13-14-12-21-24-17(14)2-1-3-18(24)20/h1-7,12H,8-11,13H2
InChIKeyDQWYVTVADJXAAR-UHFFFAOYSA-N
MW452.73 g/mol
LogP3.91
Rot. Bonds3

About 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine

3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine (PubChem CID 10049549) has the molecular formula C18H18ClIN4 and a molecular weight of 452.73 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine
PubChem CID10049549
Molecular FormulaC18H18ClIN4
Molecular Weight452.73 g/mol
Exact Mass452.03
IUPAC Name3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine
SMILESClc1ccc(N2CCN(Cc3cnn4c(I)cccc34)CC2)cc1
InChIInChI=1S/C18H18ClIN4/c19-15-4-6-16(7-5-15)23-10-8-22(9-11-23)13-14-12-21-24-17(14)2-1-3-18(24)20/h1-7,12H,8-11,13H2
InChIKeyDQWYVTVADJXAAR-UHFFFAOYSA-N
XLogP3.91
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.73
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine?
The IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine (CID 10049549) is 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine?
The canonical SMILES for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine is Clc1ccc(N2CCN(Cc3cnn4c(I)cccc34)CC2)cc1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine?
The InChIKey is DQWYVTVADJXAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClIN4/c19-15-4-6-16(7-5-15)23-10-8-22(9-11-23)13-14-12-21-24-17(14)2-1-3-18(24)20/h1-7,12H,8-11,13H2.
What are the key properties of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine?
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine has a molecular weight of 452.73 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-7-iodopyrazolo[1,5-a]pyridine is sourced from PubChem (CID 10049549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).