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

C18H16BrF6N3O2 — CID 90456173

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(CBr)cc2C1
InChIInChI=1S/C18H16BrF6N3O2/c19-8-14-7-15-9-27(2-1-3-28(15)26-14)16(29)30-10-11-4-12(17(20,21)22)6-13(5-11)18(23,24)25/h4-7H,1-3,8-10H2
InChIKeyDLGXPOXURCHUGY-UHFFFAOYSA-N
MW500.24 g/mol
LogP5.36
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90456173) has the molecular formula C18H16BrF6N3O2 and a molecular weight of 500.24 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90456173
Molecular FormulaC18H16BrF6N3O2
Molecular Weight500.24 g/mol
Exact Mass499.03
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(CBr)cc2C1
InChIInChI=1S/C18H16BrF6N3O2/c19-8-14-7-15-9-27(2-1-3-28(15)26-14)16(29)30-10-11-4-12(17(20,21)22)6-13(5-11)18(23,24)25/h4-7H,1-3,8-10H2
InChIKeyDLGXPOXURCHUGY-UHFFFAOYSA-N
XLogP5.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.24
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 70777625
CID 70777625
CID 66523230
CID 66523230
CID 86345471
CID 86345471
CID 86345474
CID 86345474
CID 86345515
CID 86345515
CID 86345516
CID 86345516
CID 86345554
CID 86345554
CID 86345595
CID 86345595
CID 86345884
CID 86345884
CID 86346112
CID 86346112
CID 90455726
CID 90455726
CID 90456129
CID 90456129

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90456173) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(CBr)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is DLGXPOXURCHUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF6N3O2/c19-8-14-7-15-9-27(2-1-3-28(15)26-14)16(29)30-10-11-4-12(17(20,21)22)6-13(5-11)18(23,24)25/h4-7H,1-3,8-10H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 500.24 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90456173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).