1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile

C17H9ClIN5 — CID 134178586

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile
SMILESN#Cc1nccc2c1c(I)nn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C17H9ClIN5/c18-12-6-11-5-10(1-2-13(11)22-8-12)9-24-15-3-4-21-14(7-20)16(15)17(19)23-24/h1-6,8H,9H2
InChIKeyGNVCMMZJDONLNB-UHFFFAOYSA-N
MW445.65 g/mol
LogP4.16
Rot. Bonds2

About 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile

1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile (PubChem CID 134178586) has the molecular formula C17H9ClIN5 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile
PubChem CID134178586
Molecular FormulaC17H9ClIN5
Molecular Weight445.65 g/mol
Exact Mass444.96
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile
SMILESN#Cc1nccc2c1c(I)nn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C17H9ClIN5/c18-12-6-11-5-10(1-2-13(11)22-8-12)9-24-15-3-4-21-14(7-20)16(15)17(19)23-24/h1-6,8H,9H2
InChIKeyGNVCMMZJDONLNB-UHFFFAOYSA-N
XLogP4.16
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile (CID 134178586) is 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile is N#Cc1nccc2c1c(I)nn2Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile?
The InChIKey is GNVCMMZJDONLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClIN5/c18-12-6-11-5-10(1-2-13(11)22-8-12)9-24-15-3-4-21-14(7-20)16(15)17(19)23-24/h1-6,8H,9H2.
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile?
1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile has a molecular weight of 445.65 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile is sourced from PubChem (CID 134178586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).