ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate

C32H26N4O6 — CID 56838618

IUPACethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)c1nn2c(c1-c1ccccc1-c1c(C(=O)OCC)nn3c1COc1ccccc1-3)COc1ccccc1-2
InChIInChI=1S/C32H26N4O6/c1-3-39-31(37)29-27(23-17-41-25-15-9-7-13-21(25)35(23)33-29)19-11-5-6-12-20(19)28-24-18-42-26-16-10-8-14-22(26)36(24)34-30(28)32(38)40-4-2/h5-16H,3-4,17-18H2,1-2H3
InChIKeyLMLCKNVBZOMPKI-UHFFFAOYSA-N
MW562.58 g/mol
LogP5.53
Rot. Bonds6

About ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate

ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate (PubChem CID 56838618) has the molecular formula C32H26N4O6 and a molecular weight of 562.58 g/mol. Its IUPAC name is ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate
PubChem CID56838618
Molecular FormulaC32H26N4O6
Molecular Weight562.58 g/mol
Exact Mass562.19
IUPAC Nameethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)c1nn2c(c1-c1ccccc1-c1c(C(=O)OCC)nn3c1COc1ccccc1-3)COc1ccccc1-2
InChIInChI=1S/C32H26N4O6/c1-3-39-31(37)29-27(23-17-41-25-15-9-7-13-21(25)35(23)33-29)19-11-5-6-12-20(19)28-24-18-42-26-16-10-8-14-22(26)36(24)34-30(28)32(38)40-4-2/h5-16H,3-4,17-18H2,1-2H3
InChIKeyLMLCKNVBZOMPKI-UHFFFAOYSA-N
XLogP5.53
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate with MolForge

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Related Compounds

ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate
CID 70097120
ethyl 1,5-dimethyl-4-(2-methylphenyl)pyrazole-3-carboxylate
CID 54491280
ethyl 3-oxo-5H-pyrimido[2,1-c][1,4]benzoxazine-1-carboxylate
CID 86737528
ethyl 3-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate
CID 170978038
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 123654708
ethyl 1-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66579063
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580754
ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate
CID 10853204
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890
ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
CID 118178138

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate?
The IUPAC name of ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate (CID 56838618) is ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate is CCOC(=O)c1nn2c(c1-c1ccccc1-c1c(C(=O)OCC)nn3c1COc1ccccc1-3)COc1ccccc1-2.
What is the InChIKey of ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate?
The InChIKey is LMLCKNVBZOMPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O6/c1-3-39-31(37)29-27(23-17-41-25-15-9-7-13-21(25)35(23)33-29)19-11-5-6-12-20(19)28-24-18-42-26-16-10-8-14-22(26)36(24)34-30(28)32(38)40-4-2/h5-16H,3-4,17-18H2,1-2H3.
What are the key properties of ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate?
ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate has a molecular weight of 562.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-ethoxycarbonyl-4H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate is sourced from PubChem (CID 56838618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).