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

C20H18BrF6N3O4 — CID 86345672

IUPAC5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1nn2c(c1Br)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C20H18BrF6N3O4/c1-2-33-17(31)16-15(21)14-9-29(4-3-5-30(14)28-16)18(32)34-10-11-6-12(19(22,23)24)8-13(7-11)20(25,26)27/h6-8H,2-5,9-10H2,1H3
InChIKeyQAGRQWNFTBRJHV-UHFFFAOYSA-N
MW558.27 g/mol
LogP5.40
Rot. Bonds4

About 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-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 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (PubChem CID 86345672) has the molecular formula C20H18BrF6N3O4 and a molecular weight of 558.27 g/mol. Its IUPAC name is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-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 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
PubChem CID86345672
Molecular FormulaC20H18BrF6N3O4
Molecular Weight558.27 g/mol
Exact Mass557.04
IUPAC Name5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCOC(=O)c1nn2c(c1Br)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C20H18BrF6N3O4/c1-2-33-17(31)16-15(21)14-9-29(4-3-5-30(14)28-16)18(32)34-10-11-6-12(19(22,23)24)8-13(7-11)20(25,26)27/h6-8H,2-5,9-10H2,1H3
InChIKeyQAGRQWNFTBRJHV-UHFFFAOYSA-N
XLogP5.40
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-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 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (CID 86345672) is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-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 3-bromo-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 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is CCOC(=O)c1nn2c(c1Br)CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2.
What is the InChIKey of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The InChIKey is QAGRQWNFTBRJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF6N3O4/c1-2-33-17(31)16-15(21)14-9-29(4-3-5-30(14)28-16)18(32)34-10-11-6-12(19(22,23)24)8-13(7-11)20(25,26)27/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-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 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate has a molecular weight of 558.27 g/mol, XLogP of 5.40, 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 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is sourced from PubChem (CID 86345672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).