ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole

C40H53Cl3N6O6 — CID 161242773

IUPACethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole
SMILESCC1(C)C(CCOc2ccn[nH]2)C1(C)C.CCOC(=O)c1ccc(-n2ccc(OCCC3C(C)(C)C3(C)C)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C20H26ClN3O3.C12H20N2O.C8H7Cl2NO2/c1-6-26-18(25)13-7-8-15(22-17(13)21)24-11-9-16(23-24)27-12-10-14-19(2,3)20(14,4)5;1-11(2)9(12(11,3)4)6-8-15-10-5-7-13-14-10;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h7-9,11,14H,6,10,12H2,1-5H3;5,7,9H,6,8H2,1-4H3,(H,13,14);3-4H,2H2,1H3
InChIKeyVAFRNVGWFGLXTN-UHFFFAOYSA-N
MW820.26 g/mol
LogP9.97
Rot. Bonds13

About ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole

ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole (PubChem CID 161242773) has the molecular formula C40H53Cl3N6O6 and a molecular weight of 820.26 g/mol. Its IUPAC name is ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole.

Molecular Properties

Compound Nameethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole
PubChem CID161242773
Molecular FormulaC40H53Cl3N6O6
Molecular Weight820.26 g/mol
Exact Mass818.31
IUPAC Nameethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole
SMILESCC1(C)C(CCOc2ccn[nH]2)C1(C)C.CCOC(=O)c1ccc(-n2ccc(OCCC3C(C)(C)C3(C)C)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C20H26ClN3O3.C12H20N2O.C8H7Cl2NO2/c1-6-26-18(25)13-7-8-15(22-17(13)21)24-11-9-16(23-24)27-12-10-14-19(2,3)20(14,4)5;1-11(2)9(12(11,3)4)6-8-15-10-5-7-13-14-10;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h7-9,11,14H,6,10,12H2,1-5H3;5,7,9H,6,8H2,1-4H3,(H,13,14);3-4H,2H2,1H3
InChIKeyVAFRNVGWFGLXTN-UHFFFAOYSA-N
XLogP9.97
TPSA143.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.26
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole with MolForge

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Related Compounds

5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 159764695
ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 153351086
ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 139574171
butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 175804253
1-bromo-1-cyclopropylcyclopropane;tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;1-cyclopropylcyclopropan-1-ol;cyclopropylidenecyclopropane;dispiro[2.0.24.13]heptane-7-carbonyl bromide;dispiro[2.0.24.13]heptane-7-carbonyl cyanide;dispiro[2.0.24.13]heptane-7-carboxylic acid;2-dispiro[2.0.24.13]heptan-7-ylacetic acid;2-dispiro[2.0.24.13]heptan-7-ylethanol;5-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2-diazoacetate;ethyl 2,6-dichloropyridine-3-carboxylate;ethyl dispiro[2.0.24.13]heptane-7-carboxylate;methyl cyclopropanecarboxylate
CID 159398184
ethyl 2-chloro-6-[5-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate
CID 142372576
ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate
CID 175912460
2-chloro-6-[3-[(2,2,3,3-tetramethylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carbaldehyde
CID 142372608
2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
CID 139428811
2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-N-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyridine-3-carboxamide;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;5-methyl-1H-pyrazole-4-sulfonamide
CID 157397880
tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396310
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole?
The IUPAC name of ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole (CID 161242773) is ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole.
What is the SMILES notation for ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole?
The canonical SMILES for ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole is CC1(C)C(CCOc2ccn[nH]2)C1(C)C.CCOC(=O)c1ccc(-n2ccc(OCCC3C(C)(C)C3(C)C)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.
What is the InChIKey of ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole?
The InChIKey is VAFRNVGWFGLXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3.C12H20N2O.C8H7Cl2NO2/c1-6-26-18(25)13-7-8-15(22-17(13)21)24-11-9-16(23-24)27-12-10-14-19(2,3)20(14,4)5;1-11(2)9(12(11,3)4)6-8-15-10-5-7-13-14-10;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h7-9,11,14H,6,10,12H2,1-5H3;5,7,9H,6,8H2,1-4H3,(H,13,14);3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole?
ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole has a molecular weight of 820.26 g/mol, XLogP of 9.97, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole is sourced from PubChem (CID 161242773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).