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

C36H21Cl3FI2N10Na2O3+ — CID 158945945

IUPACdisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;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.[2H][C-](F)C(=O)OO.[Na+].[Na+]
InChIInChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4.C2H2FO3.2Na/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;3-1-2(4)6-5;;/h1-6,8H,9H2;1-4,6H,5H2;1-2H,(H,11,12);1,5H;;/q;;;-1;2*+1/i;;;1D;;
InChIKeyNWRSCNXFIYWSGO-DLWAKCFRSA-N
MW1067.78 g/mol
LogP3.36
Rot. Bonds4

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

disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile (PubChem CID 158945945) has the molecular formula C36H21Cl3FI2N10Na2O3+ and a molecular weight of 1067.78 g/mol. Its IUPAC name is disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Namedisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile
PubChem CID158945945
Molecular FormulaC36H21Cl3FI2N10Na2O3+
Molecular Weight1067.78 g/mol
Exact Mass1065.88
IUPAC Namedisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;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.[2H][C-](F)C(=O)OO.[Na+].[Na+]
InChIInChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4.C2H2FO3.2Na/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;3-1-2(4)6-5;;/h1-6,8H,9H2;1-4,6H,5H2;1-2H,(H,11,12);1,5H;;/q;;;-1;2*+1/i;;;1D;;
InChIKeyNWRSCNXFIYWSGO-DLWAKCFRSA-N
XLogP3.36
TPSA192.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.78
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile with MolForge

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Related Compounds

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
3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;3-chloro-6-(chloromethyl)quinoline;4-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine
CID 158834991
disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride
CID 159713052
dipotassium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[3,2-c]pyridine-4-carbonitrile;hydride;3-iodo-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile;oxido formate
CID 159828900
3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;3-chloro-6-(chloromethyl)quinoline;4-chloro-3-iodo-1H-pyrrolo[3,2-c]pyridine
CID 160056514
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
3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;3-chloro-6-(chloromethyl)quinoline;4-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;methane
CID 161517096

Frequently Asked Questions

What is the IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile?
The IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile (CID 158945945) is disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile.
What is the SMILES notation for disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile?
The canonical SMILES for disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;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.[2H][C-](F)C(=O)OO.[Na+].[Na+].
What is the InChIKey of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile?
The InChIKey is NWRSCNXFIYWSGO-DLWAKCFRSA-N. The full InChI is InChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4.C2H2FO3.2Na/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;3-1-2(4)6-5;;/h1-6,8H,9H2;1-4,6H,5H2;1-2H,(H,11,12);1,5H;;/q;;;-1;2*+1/i;;;1D;;.
What are the key properties of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile?
disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile has a molecular weight of 1067.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile is sourced from PubChem (CID 158945945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).