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

C21H21F6N3O4 — CID 86345631

IUPAC5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H21F6N3O4/c1-3-33-18(31)17-10-16-11-29(5-4-6-30(16)28-17)19(32)34-12(2)13-7-14(20(22,23)24)9-15(8-13)21(25,26)27/h7-10,12H,3-6,11H2,1-2H3
InChIKeyVENFEBAKLYHOHO-UHFFFAOYSA-N
MW493.40 g/mol
LogP5.20
Rot. Bonds4

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

5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (PubChem CID 86345631) has the molecular formula C21H21F6N3O4 and a molecular weight of 493.40 g/mol. Its IUPAC name is 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
PubChem CID86345631
Molecular FormulaC21H21F6N3O4
Molecular Weight493.40 g/mol
Exact Mass493.14
IUPAC Name5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CCCN(C(=O)OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H21F6N3O4/c1-3-33-18(31)17-10-16-11-29(5-4-6-30(16)28-17)19(32)34-12(2)13-7-14(20(22,23)24)9-15(8-13)21(25,26)27/h7-10,12H,3-6,11H2,1-2H3
InChIKeyVENFEBAKLYHOHO-UHFFFAOYSA-N
XLogP5.20
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 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 73
CID 146216902
US10793580, Example 68
CID 146216962
US10793580, Example 72
CID 146217068
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CID 78425825
Ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
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CID 46097777
ethyl 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylate
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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
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[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345515
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345518

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The IUPAC name of 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (CID 86345631) is 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 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-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The canonical SMILES for 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 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)OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The InChIKey is VENFEBAKLYHOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O4/c1-3-33-18(31)17-10-16-11-29(5-4-6-30(16)28-17)19(32)34-12(2)13-7-14(20(22,23)24)9-15(8-13)21(25,26)27/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate has a molecular weight of 493.40 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is sourced from PubChem (CID 86345631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).