3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

C13H19F3N4 — CID 114697156

IUPAC3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)(F)C1CCc2[nH]nc(N3CCCNCC3)c2C1
InChIInChI=1S/C13H19F3N4/c14-13(15,16)9-2-3-11-10(8-9)12(19-18-11)20-6-1-4-17-5-7-20/h9,17H,1-8H2,(H,18,19)
InChIKeyZCVDOPZLJMVCPL-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.88
Rot. Bonds1

About 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 114697156) has the molecular formula C13H19F3N4 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID114697156
Molecular FormulaC13H19F3N4
Molecular Weight288.32 g/mol
Exact Mass288.16
IUPAC Name3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)(F)C1CCc2[nH]nc(N3CCCNCC3)c2C1
InChIInChI=1S/C13H19F3N4/c14-13(15,16)9-2-3-11-10(8-9)12(19-18-11)20-6-1-4-17-5-7-20/h9,17H,1-8H2,(H,18,19)
InChIKeyZCVDOPZLJMVCPL-UHFFFAOYSA-N
XLogP1.88
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole 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 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (CID 114697156) is 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole is FC(F)(F)C1CCc2[nH]nc(N3CCCNCC3)c2C1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is ZCVDOPZLJMVCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4/c14-13(15,16)9-2-3-11-10(8-9)12(19-18-11)20-6-1-4-17-5-7-20/h9,17H,1-8H2,(H,18,19).
What are the key properties of 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 288.32 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 114697156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).