ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

C10H12F3N3O2 — CID 155731721

IUPACethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CNC(C(F)(F)F)C2
InChIInChI=1S/C10H12F3N3O2/c1-2-18-9(17)8-5-4-14-7(10(11,12)13)3-6(5)15-16-8/h7,14H,2-4H2,1H3,(H,15,16)
InChIKeyPLDBNRPRSSKSBJ-UHFFFAOYSA-N
MW263.22 g/mol
LogP1.16
Rot. Bonds2

About ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 155731721) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID155731721
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Nameethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CNC(C(F)(F)F)C2
InChIInChI=1S/C10H12F3N3O2/c1-2-18-9(17)8-5-4-14-7(10(11,12)13)3-6(5)15-16-8/h7,14H,2-4H2,1H3,(H,15,16)
InChIKeyPLDBNRPRSSKSBJ-UHFFFAOYSA-N
XLogP1.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 155731721) is ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1n[nH]c2c1CNC(C(F)(F)F)C2.
What is the InChIKey of ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is PLDBNRPRSSKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-2-18-9(17)8-5-4-14-7(10(11,12)13)3-6(5)15-16-8/h7,14H,2-4H2,1H3,(H,15,16).
What are the key properties of ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 263.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 155731721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).