ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane

C40H42Cl2IN7O6 — CID 161048059

IUPACethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane
SMILESC.CCOC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1C#N.CCOC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1I
InChIInChI=1S/C20H19ClN4O3.C19H19ClIN3O3.CH4/c1-4-28-19(26)15-11-25(24-17(15)8-22)10-12-5-13-7-14(21)9-23-18(13)16(6-12)20(2,3)27;1-4-27-18(25)14-10-24(23-17(14)21)9-11-5-12-7-13(20)8-22-16(12)15(6-11)19(2,3)26;/h5-7,9,11,27H,4,10H2,1-3H3;5-8,10,26H,4,9H2,1-3H3;1H4
InChIKeyUBTLOFQZIMJDGV-UHFFFAOYSA-N
MW914.63 g/mol
LogP8.19
Rot. Bonds10

About ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane

ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane (PubChem CID 161048059) has the molecular formula C40H42Cl2IN7O6 and a molecular weight of 914.63 g/mol. Its IUPAC name is ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane.

Molecular Properties

Compound Nameethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane
PubChem CID161048059
Molecular FormulaC40H42Cl2IN7O6
Molecular Weight914.63 g/mol
Exact Mass913.16
IUPAC Nameethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane
SMILESC.CCOC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1C#N.CCOC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1I
InChIInChI=1S/C20H19ClN4O3.C19H19ClIN3O3.CH4/c1-4-28-19(26)15-11-25(24-17(15)8-22)10-12-5-13-7-14(21)9-23-18(13)16(6-12)20(2,3)27;1-4-27-18(25)14-10-24(23-17(14)21)9-11-5-12-7-13(20)8-22-16(12)15(6-11)19(2,3)26;/h5-7,9,11,27H,4,10H2,1-3H3;5-8,10,26H,4,9H2,1-3H3;1H4
InChIKeyUBTLOFQZIMJDGV-UHFFFAOYSA-N
XLogP8.19
TPSA178.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.63
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane with MolForge

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Related Compounds

1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane
CID 159831333
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane;hydroxide
CID 159571381
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide
CID 161168669
1-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile
CID 155020174
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-3-cyanopyrazol-1-yl]methyl]-3-chloroquinoline-8-carboxamide
CID 134178607
ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate
CID 167800983
1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid
CID 155129261
3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 163703459
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-3-carbonitrile
CID 166896396
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide;2-(chloromethoxy)ethyl-trimethylsilane;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate;methane
CID 159099009
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane?
The IUPAC name of ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane (CID 161048059) is ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane.
What is the SMILES notation for ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane?
The canonical SMILES for ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane is C.CCOC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1C#N.CCOC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1I.
What is the InChIKey of ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane?
The InChIKey is UBTLOFQZIMJDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3.C19H19ClIN3O3.CH4/c1-4-28-19(26)15-11-25(24-17(15)8-22)10-12-5-13-7-14(21)9-23-18(13)16(6-12)20(2,3)27;1-4-27-18(25)14-10-24(23-17(14)21)9-11-5-12-7-13(20)8-22-16(12)15(6-11)19(2,3)26;/h5-7,9,11,27H,4,10H2,1-3H3;5-8,10,26H,4,9H2,1-3H3;1H4.
What are the key properties of ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane?
ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane has a molecular weight of 914.63 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane is sourced from PubChem (CID 161048059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).