[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C18H16ClF6N3O3 — CID 90460595

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nc(C(O)C(F)(F)F)cc2C1
InChIInChI=1S/C18H16ClF6N3O3/c19-12-5-10(4-11(6-12)17(20,21)22)9-31-16(30)27-2-1-3-28-13(8-27)7-14(26-28)15(29)18(23,24)25/h4-7,15,29H,1-3,8-9H2
InChIKeyLHCYKPHNZIFYQK-UHFFFAOYSA-N
MW471.79 g/mol
LogP4.69
Rot. Bonds3

About [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460595) has the molecular formula C18H16ClF6N3O3 and a molecular weight of 471.79 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460595
Molecular FormulaC18H16ClF6N3O3
Molecular Weight471.79 g/mol
Exact Mass471.08
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nc(C(O)C(F)(F)F)cc2C1
InChIInChI=1S/C18H16ClF6N3O3/c19-12-5-10(4-11(6-12)17(20,21)22)9-31-16(30)27-2-1-3-28-13(8-27)7-14(26-28)15(29)18(23,24)25/h4-7,15,29H,1-3,8-9H2
InChIKeyLHCYKPHNZIFYQK-UHFFFAOYSA-N
XLogP4.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.79
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460595) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nc(C(O)C(F)(F)F)cc2C1.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is LHCYKPHNZIFYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF6N3O3/c19-12-5-10(4-11(6-12)17(20,21)22)9-31-16(30)27-2-1-3-28-13(8-27)7-14(26-28)15(29)18(23,24)25/h4-7,15,29H,1-3,8-9H2.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 471.79 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).