ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate

C22H24ClN3O3 — CID 140921217

IUPACethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c(C)c1-c1cc(Cl)c2cnc(C)cc2c1
InChIInChI=1S/C22H24ClN3O3/c1-4-28-22(27)21-20(14(3)26(25-21)19-7-5-6-8-29-19)16-10-15-9-13(2)24-12-17(15)18(23)11-16/h9-12,19H,4-8H2,1-3H3
InChIKeyPSJUFKDYLOHIMR-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.24
Rot. Bonds4

About ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate

ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate (PubChem CID 140921217) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
PubChem CID140921217
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c(C)c1-c1cc(Cl)c2cnc(C)cc2c1
InChIInChI=1S/C22H24ClN3O3/c1-4-28-22(27)21-20(14(3)26(25-21)19-7-5-6-8-29-19)16-10-15-9-13(2)24-12-17(15)18(23)11-16/h9-12,19H,4-8H2,1-3H3
InChIKeyPSJUFKDYLOHIMR-UHFFFAOYSA-N
XLogP5.24
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 175848708
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
CID 170986033
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
CID 59370763
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 86678158
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 177335512
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
CID 175577969
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate (CID 140921217) is ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)c(C)c1-c1cc(Cl)c2cnc(C)cc2c1.
What is the InChIKey of ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate?
The InChIKey is PSJUFKDYLOHIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-4-28-22(27)21-20(14(3)26(25-21)19-7-5-6-8-29-19)16-10-15-9-13(2)24-12-17(15)18(23)11-16/h9-12,19H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate?
ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 140921217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).