methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

C10H11F3N2O2 — CID 102568417

IUPACmethyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C10H11F3N2O2/c1-17-9(16)5-2-3-7-6(4-5)8(15-14-7)10(11,12)13/h5H,2-4H2,1H3,(H,14,15)
InChIKeyUDCMLDFSULNHTJ-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.71
Rot. Bonds1

About methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 102568417) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID102568417
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Namemethyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C10H11F3N2O2/c1-17-9(16)5-2-3-7-6(4-5)8(15-14-7)10(11,12)13/h5H,2-4H2,1H3,(H,14,15)
InChIKeyUDCMLDFSULNHTJ-UHFFFAOYSA-N
XLogP1.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (CID 102568417) is methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is COC(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is UDCMLDFSULNHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-17-9(16)5-2-3-7-6(4-5)8(15-14-7)10(11,12)13/h5H,2-4H2,1H3,(H,14,15).
What are the key properties of methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 248.20 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 102568417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).