5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate

C20H19F6N3O4 — CID 78425825

IUPAC5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C20H19F6N3O4/c1-2-32-17(30)16-9-15-10-28(4-3-5-29(15)27-16)18(31)33-11-12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h6-9H,2-5,10-11H2,1H3
InChIKeyUVKJSSLAVQPIDP-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.64
Rot. Bonds4

About 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate

5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (PubChem CID 78425825) has the molecular formula C20H19F6N3O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
PubChem CID78425825
Molecular FormulaC20H19F6N3O4
Molecular Weight479.38 g/mol
Exact Mass479.13
IUPAC Name5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C20H19F6N3O4/c1-2-32-17(30)16-9-15-10-28(4-3-5-29(15)27-16)18(31)33-11-12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h6-9H,2-5,10-11H2,1H3
InChIKeyUVKJSSLAVQPIDP-UHFFFAOYSA-N
XLogP4.64
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate with MolForge

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Related Compounds

US10793580, Example 97
CID 146216823
US10793580, Example 73
CID 146216902
US10793580, Example 68
CID 146216962
US10793580, Example 72
CID 146217068
US10793580, Example 98
CID 146217157
Ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 2746987
Ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
CID 139260219
Ethyl 1-{1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-YL}-5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 46097777
methyl 5-[[(4-fluorophenyl)amino](oxo)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50975901
ethyl 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylate
CID 20094649
5-O-tert-butyl 3-O-ethyl 1-(3,4-difluorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-3,5-dicarboxylate
CID 58504323
ethyl 3-{[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]methyl}-1-tetrahydro-2H-pyran-2-yl-1H-pyrazole-5-carboxylate
CID 60027438

Frequently Asked Questions

What is the IUPAC name of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The IUPAC name of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (CID 78425825) is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The canonical SMILES for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is CCOC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The InChIKey is UVKJSSLAVQPIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O4/c1-2-32-17(30)16-9-15-10-28(4-3-5-29(15)27-16)18(31)33-11-12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate has a molecular weight of 479.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is sourced from PubChem (CID 78425825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).