ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate

C15H16N2O4 — CID 82250216

IUPACethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1CCOc1c(OC)cccc1-2
InChIInChI=1S/C15H16N2O4/c1-3-20-15(18)13-9-7-8-21-14-10(12(9)16-17-13)5-4-6-11(14)19-2/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyZUNJBIPPYDRNPN-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.20
Rot. Bonds3

About ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate

ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate (PubChem CID 82250216) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate
PubChem CID82250216
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1CCOc1c(OC)cccc1-2
InChIInChI=1S/C15H16N2O4/c1-3-20-15(18)13-9-7-8-21-14-10(12(9)16-17-13)5-4-6-11(14)19-2/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyZUNJBIPPYDRNPN-UHFFFAOYSA-N
XLogP2.20
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 9-methoxy-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylate
CID 59587831
ethyl 6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazole-3-carboxylate
CID 163198497
7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid
CID 82247907
1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl)methanone
CID 25269182
ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate
CID 164806552
ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate
CID 91263749
2-(7-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
CID 82248373
ethyl 4-oxo-2H-indeno[1,2-c]pyrazole-3-carboxylate
CID 154276205
ethyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 57356240
(6-methoxy-5,5-dioxo-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 66581044
ethyl 5-(2-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 46887761
ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate
CID 174207631

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate (CID 82250216) is ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate is CCOC(=O)c1[nH]nc2c1CCOc1c(OC)cccc1-2.
What is the InChIKey of ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate?
The InChIKey is ZUNJBIPPYDRNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-20-15(18)13-9-7-8-21-14-10(12(9)16-17-13)5-4-6-11(14)19-2/h4-6H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate?
ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 82250216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).