ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate

C21H18ClN3O3 — CID 59225521

IUPACethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cc(Cl)cc3cc(-c4cccnc4)oc23)n1
InChIInChI=1S/C21H18ClN3O3/c1-3-27-21(26)18-7-13(2)25(24-18)12-16-9-17(22)8-15-10-19(28-20(15)16)14-5-4-6-23-11-14/h4-11H,3,12H2,1-2H3
InChIKeyBGBCHWHHDKHGAL-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.88
Rot. Bonds5

About ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 59225521) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate
PubChem CID59225521
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Nameethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cc(Cl)cc3cc(-c4cccnc4)oc23)n1
InChIInChI=1S/C21H18ClN3O3/c1-3-27-21(26)18-7-13(2)25(24-18)12-16-9-17(22)8-15-10-19(28-20(15)16)14-5-4-6-23-11-14/h4-11H,3,12H2,1-2H3
InChIKeyBGBCHWHHDKHGAL-UHFFFAOYSA-N
XLogP4.88
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

1-[(5-chloro-2-thiophen-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide
CID 25006991
N-tert-butyl-1-[[5-chloro-2-(4-chlorophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazole-3-carboxamide
CID 25005497
1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 25003772
(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate
CID 59225486
[1-[[5-chloro-2-(4-cyanophenyl)-1-benzofuran-7-yl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68556147
N-[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 25004111
ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate
CID 144559767
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559590
ethyl 5-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 90351376
1-[(5-cyano-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-(piperidin-4-ylmethyl)pyrazole-3-carboxamide;hydrochloride
CID 68555711
tert-butyl (2S)-2-[2-[[1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-methylpyrrolidine-1-carboxylate
CID 71070543

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate (CID 59225521) is ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2cc(Cl)cc3cc(-c4cccnc4)oc23)n1.
What is the InChIKey of ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is BGBCHWHHDKHGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-3-27-21(26)18-7-13(2)25(24-18)12-16-9-17(22)8-15-10-19(28-20(15)16)14-5-4-6-23-11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 395.85 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 59225521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).