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

C11H14F3N3O2 — CID 66874812

IUPAC2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid
SMILESO=C(O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)9-7-3-1-2-4-8(7)17(16-9)6-5-15-10(18)19/h15H,1-6H2,(H,18,19)
InChIKeyQKNXTTWCLRXEEC-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.05
Rot. Bonds3

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

2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid (PubChem CID 66874812) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid
PubChem CID66874812
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid
SMILESO=C(O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)9-7-3-1-2-4-8(7)17(16-9)6-5-15-10(18)19/h15H,1-6H2,(H,18,19)
InChIKeyQKNXTTWCLRXEEC-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid (CID 66874812) is 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid is O=C(O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid?
The InChIKey is QKNXTTWCLRXEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c12-11(13,14)9-7-3-1-2-4-8(7)17(16-9)6-5-15-10(18)19/h15H,1-6H2,(H,18,19).
What are the key properties of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid?
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid has a molecular weight of 277.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethylcarbamic acid is sourced from PubChem (CID 66874812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).