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

C18H16Cl2F3N3O3 — CID 90460521

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(CCl)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H16Cl2F3N3O3/c19-8-16(27)15-7-14-9-25(2-1-3-26(14)24-15)17(28)29-10-11-4-12(18(21,22)23)6-13(20)5-11/h4-7H,1-3,8-10H2
InChIKeyAKCIEJJALFJLLE-UHFFFAOYSA-N
MW450.24 g/mol
LogP4.52
Rot. Bonds4

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460521) has the molecular formula C18H16Cl2F3N3O3 and a molecular weight of 450.24 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-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-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460521
Molecular FormulaC18H16Cl2F3N3O3
Molecular Weight450.24 g/mol
Exact Mass449.05
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(CCl)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H16Cl2F3N3O3/c19-8-16(27)15-7-14-9-25(2-1-3-26(14)24-15)17(28)29-10-11-4-12(18(21,22)23)6-13(20)5-11/h4-7H,1-3,8-10H2
InChIKeyAKCIEJJALFJLLE-UHFFFAOYSA-N
XLogP4.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-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-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460521) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-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-chloroacetyl)-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-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(CCl)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is AKCIEJJALFJLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3O3/c19-8-16(27)15-7-14-9-25(2-1-3-26(14)24-15)17(28)29-10-11-4-12(18(21,22)23)6-13(20)5-11/h4-7H,1-3,8-10H2.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 450.24 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 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-chloroacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).