3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile

C34H19Cl3I2N10 — CID 161171437

IUPAC3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile
SMILESClCc1ccc2ncc(Cl)cc2c1.N#Cc1nccc2c1c(I)nn2Cc1ccc2ncc(Cl)cc2c1.N#Cc1nccc2n[nH]c(I)c12
InChIInChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4/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;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-7-6-4(11-12-7)1-2-10-5(6)3-9/h1-6,8H,9H2;1-4,6H,5H2;1-2H,(H,11,12)
InChIKeyURFQHICQONQIMR-UHFFFAOYSA-N
MW927.76 g/mol
LogP9.22
Rot. Bonds3

About 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile

3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile (PubChem CID 161171437) has the molecular formula C34H19Cl3I2N10 and a molecular weight of 927.76 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile
PubChem CID161171437
Molecular FormulaC34H19Cl3I2N10
Molecular Weight927.76 g/mol
Exact Mass925.89
IUPAC Name3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile
SMILESClCc1ccc2ncc(Cl)cc2c1.N#Cc1nccc2c1c(I)nn2Cc1ccc2ncc(Cl)cc2c1.N#Cc1nccc2n[nH]c(I)c12
InChIInChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4/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;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-7-6-4(11-12-7)1-2-10-5(6)3-9/h1-6,8H,9H2;1-4,6H,5H2;1-2H,(H,11,12)
InChIKeyURFQHICQONQIMR-UHFFFAOYSA-N
XLogP9.22
TPSA145.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.76
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3-chloroquinolin-6-yl)methyl]pyridin-4-yl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine
CID 126539634
4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
CID 138658505
4-[[(3-chloro-4-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
CID 138658727
4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[5,4-c]pyridin-4-yl)quinoline-3-carbonitrile
CID 171527016
5-(2-chloro-3-pyridinyl)-1H-indazole;5-(2-chloro-3-pyridinyl)-1-methylindazole
CID 117868316
1-[(3-Chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile
CID 134178442
1-[(3-Chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile
CID 134178586
1-[(3-Chloroquinolin-6-yl)methyl]-3-iodopyrazolo[3,4-c]pyridine-4-carbonitrile
CID 134178709
4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
CID 138659018
1-[(3-Chloroquinolin-6-yl)methyl]-3-methylpyrazolo[4,5-c]pyridine-4-carbonitrile;ethane
CID 145441123
disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[3,4-c]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-4-carbonitrile;oxido formate;hydrochloride
CID 157095020
6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 157405576

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile (CID 161171437) is 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile is ClCc1ccc2ncc(Cl)cc2c1.N#Cc1nccc2c1c(I)nn2Cc1ccc2ncc(Cl)cc2c1.N#Cc1nccc2n[nH]c(I)c12.
What is the InChIKey of 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile?
The InChIKey is URFQHICQONQIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4/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;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-7-6-4(11-12-7)1-2-10-5(6)3-9/h1-6,8H,9H2;1-4,6H,5H2;1-2H,(H,11,12).
What are the key properties of 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile?
3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile has a molecular weight of 927.76 g/mol, XLogP of 9.22, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile is sourced from PubChem (CID 161171437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).