2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride

C8H12Cl2F3N3 — CID 170999765

IUPAC2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cc2n(n1)CCCNC2
InChIInChI=1S/C8H10F3N3.2ClH/c9-8(10,11)7-4-6-5-12-2-1-3-14(6)13-7;;/h4,12H,1-3,5H2;2*1H
InChIKeyWYPWASSJVYIAPX-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.24
Rot. Bonds

About 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride

2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (PubChem CID 170999765) has the molecular formula C8H12Cl2F3N3 and a molecular weight of 278.11 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.

Molecular Properties

Compound Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
PubChem CID170999765
Molecular FormulaC8H12Cl2F3N3
Molecular Weight278.11 g/mol
Exact Mass277.04
IUPAC Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cc2n(n1)CCCNC2
InChIInChI=1S/C8H10F3N3.2ClH/c9-8(10,11)7-4-6-5-12-2-1-3-14(6)13-7;;/h4,12H,1-3,5H2;2*1H
InChIKeyWYPWASSJVYIAPX-UHFFFAOYSA-N
XLogP2.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride (CID 170999765) is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride.
What is the SMILES notation for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The canonical SMILES for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is Cl.Cl.FC(F)(F)c1cc2n(n1)CCCNC2.
What is the InChIKey of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
The InChIKey is WYPWASSJVYIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3.2ClH/c9-8(10,11)7-4-6-5-12-2-1-3-14(6)13-7;;/h4,12H,1-3,5H2;2*1H.
What are the key properties of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride?
2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride has a molecular weight of 278.11 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride is sourced from PubChem (CID 170999765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).