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

C21H21F6N3O4 — CID 86345556

IUPAC5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H21F6N3O4/c1-3-33-18(31)17-7-16-10-29(8-12(2)9-30(16)28-17)19(32)34-11-13-4-14(20(22,23)24)6-15(5-13)21(25,26)27/h4-7,12H,3,8-11H2,1-2H3
InChIKeyXHPUMSAXEAJPFN-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.89
Rot. Bonds4

About 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-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 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (PubChem CID 86345556) has the molecular formula C21H21F6N3O4 and a molecular weight of 493.40 g/mol. Its IUPAC name is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-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 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
PubChem CID86345556
Molecular FormulaC21H21F6N3O4
Molecular Weight493.40 g/mol
Exact Mass493.14
IUPAC Name5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H21F6N3O4/c1-3-33-18(31)17-7-16-10-29(8-12(2)9-30(16)28-17)19(32)34-11-13-4-14(20(22,23)24)6-15(5-13)21(25,26)27/h4-7,12H,3,8-11H2,1-2H3
InChIKeyXHPUMSAXEAJPFN-UHFFFAOYSA-N
XLogP4.89
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-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 72
CID 146217068
US10793580, Example 180
CID 146217096
5-(3,5-bis(trifluoromethyl)benzyl) 2-ethyl 7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxylate
CID 78425825
Ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 2746987
Methyl 3-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]benzoate
CID 71920649
Ethyl 1-{1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-YL}-5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 46097777
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
methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate
CID 66888982
[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474

Frequently Asked Questions

What is the IUPAC name of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-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 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (CID 86345556) is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-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 7-methyl-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 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is CCOC(=O)c1cc2n(n1)CC(C)CN(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 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The InChIKey is XHPUMSAXEAJPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O4/c1-3-33-18(31)17-7-16-10-29(8-12(2)9-30(16)28-17)19(32)34-11-13-4-14(20(22,23)24)6-15(5-13)21(25,26)27/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-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 7-methyl-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 4.89, 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 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is sourced from PubChem (CID 86345556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).