ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate

C18H22N2O4 — CID 175092016

IUPACethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate
SMILESCCOC=Cc1c(C(=O)OCC)nn(Cc2ccccc2)c1OC
InChIInChI=1S/C18H22N2O4/c1-4-23-12-11-15-16(18(21)24-5-2)19-20(17(15)22-3)13-14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3
InChIKeyFYVUEPPSEXTAAK-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.12
Rot. Bonds8

About ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate

ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate (PubChem CID 175092016) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate
PubChem CID175092016
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate
SMILESCCOC=Cc1c(C(=O)OCC)nn(Cc2ccccc2)c1OC
InChIInChI=1S/C18H22N2O4/c1-4-23-12-11-15-16(18(21)24-5-2)19-20(17(15)22-3)13-14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3
InChIKeyFYVUEPPSEXTAAK-UHFFFAOYSA-N
XLogP3.12
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
CID 175407542
ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 140938976
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162225
ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250461
ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate
CID 164668332
4-amino-6-chloro-5-[(E)-2-ethoxyethenyl]-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 168896480
ethyl 5-chloro-1-[(2,4-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162188
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate (CID 175092016) is ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate is CCOC=Cc1c(C(=O)OCC)nn(Cc2ccccc2)c1OC.
What is the InChIKey of ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate?
The InChIKey is FYVUEPPSEXTAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-23-12-11-15-16(18(21)24-5-2)19-20(17(15)22-3)13-14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate?
ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate is sourced from PubChem (CID 175092016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).