dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate

C47H40Cl4I3K2N9O9 — CID 158378355

IUPACdipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate
SMILESC.COC(=O)c1[nH]ncc1I.COC(=O)c1c(I)cnn1Cc1ccc2ncc(Cl)cc2c1.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1I.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C15H11ClIN3O2.C10H7Cl2N.C5H5IN2O2.CH2O3.CH4.2K.H/c1-22-15(21)14-12(17)7-19-20(14)8-9-2-3-13-10(4-9)5-11(16)6-18-13;1-22-15(21)14-12(17)8-20(19-14)7-9-2-3-13-10(4-9)5-11(16)6-18-13;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-10-5(9)4-3(6)2-7-8-4;2-1-4-3;;;;/h2-7H,8H2,1H3;2-6,8H,7H2,1H3;1-4,6H,5H2;2H,1H3,(H,7,8);1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1
InChIKeyMRGYDVVQBBZCOF-UHFFFAOYSA-M
MW1475.61 g/mol
LogP4.67
Rot. Bonds9

About dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate

dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate (PubChem CID 158378355) has the molecular formula C47H40Cl4I3K2N9O9 and a molecular weight of 1475.61 g/mol. Its IUPAC name is dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate.

Molecular Properties

Compound Namedipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate
PubChem CID158378355
Molecular FormulaC47H40Cl4I3K2N9O9
Molecular Weight1475.61 g/mol
Exact Mass1472.81
IUPAC Namedipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate
SMILESC.COC(=O)c1[nH]ncc1I.COC(=O)c1c(I)cnn1Cc1ccc2ncc(Cl)cc2c1.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1I.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C15H11ClIN3O2.C10H7Cl2N.C5H5IN2O2.CH2O3.CH4.2K.H/c1-22-15(21)14-12(17)7-19-20(14)8-9-2-3-13-10(4-9)5-11(16)6-18-13;1-22-15(21)14-12(17)8-20(19-14)7-9-2-3-13-10(4-9)5-11(16)6-18-13;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-10-5(9)4-3(6)2-7-8-4;2-1-4-3;;;;/h2-7H,8H2,1H3;2-6,8H,7H2,1H3;1-4,6H,5H2;2H,1H3,(H,7,8);1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1
InChIKeyMRGYDVVQBBZCOF-UHFFFAOYSA-M
XLogP4.67
TPSA231.25 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
CID 158463475
Lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
CID 159481600
dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate
CID 157893043
sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate
CID 158338362
3-Chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methane;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 159751415
Copper(1+);methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide
CID 160574095
3-Chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 160688185
dipotassium;3-chloro-6-(chloromethyl)quinoline;ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate;ethyl 4-amino-1H-indazole-3-carboxylate;hydride;oxido formate
CID 161005806
sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxylic acid;hydride;methyl 3-cyano-1H-pyrazole-5-carboxylate
CID 161919743
Copper(1+);methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;cyanide
CID 162198562

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate?
The IUPAC name of dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate (CID 158378355) is dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate.
What is the SMILES notation for dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate?
The canonical SMILES for dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate is C.COC(=O)c1[nH]ncc1I.COC(=O)c1c(I)cnn1Cc1ccc2ncc(Cl)cc2c1.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1I.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate?
The InChIKey is MRGYDVVQBBZCOF-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H11ClIN3O2.C10H7Cl2N.C5H5IN2O2.CH2O3.CH4.2K.H/c1-22-15(21)14-12(17)7-19-20(14)8-9-2-3-13-10(4-9)5-11(16)6-18-13;1-22-15(21)14-12(17)8-20(19-14)7-9-2-3-13-10(4-9)5-11(16)6-18-13;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-10-5(9)4-3(6)2-7-8-4;2-1-4-3;;;;/h2-7H,8H2,1H3;2-6,8H,7H2,1H3;1-4,6H,5H2;2H,1H3,(H,7,8);1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate?
dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate has a molecular weight of 1475.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-chloro-6-(chloromethyl)quinoline;hydride;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-3-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-iodopyrazole-5-carboxylate;methyl 4-iodo-1H-pyrazole-5-carboxylate;oxido formate is sourced from PubChem (CID 158378355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).