1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea

C13H19F3N4O — CID 72718599

IUPAC1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea
SMILESCCNC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H19F3N4O/c1-2-17-12(21)18-7-8-20-10-6-4-3-5-9(10)11(19-20)13(14,15)16/h2-8H2,1H3,(H2,17,18,21)
InChIKeyTVBQJSGRUPGUSE-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.10
Rot. Bonds4

About 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea

1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea (PubChem CID 72718599) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea
PubChem CID72718599
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea
SMILESCCNC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H19F3N4O/c1-2-17-12(21)18-7-8-20-10-6-4-3-5-9(10)11(19-20)13(14,15)16/h2-8H2,1H3,(H2,17,18,21)
InChIKeyTVBQJSGRUPGUSE-UHFFFAOYSA-N
XLogP2.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea 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 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea?
The IUPAC name of 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea (CID 72718599) is 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea?
The canonical SMILES for 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea is CCNC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea?
The InChIKey is TVBQJSGRUPGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-2-17-12(21)18-7-8-20-10-6-4-3-5-9(10)11(19-20)13(14,15)16/h2-8H2,1H3,(H2,17,18,21).
What are the key properties of 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea?
1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea has a molecular weight of 304.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea is sourced from PubChem (CID 72718599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).