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

C12H18F3N3O2 — CID 155731720

IUPACethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1n[nH]c2c1CNC(C(F)(F)F)C2
InChIInChI=1S/C10H12F3N3O2.C2H6/c1-2-18-9(17)8-5-4-14-7(10(11,12)13)3-6(5)15-16-8;1-2/h7,14H,2-4H2,1H3,(H,15,16);1-2H3
InChIKeyCKOPDPPECXHGHK-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.19
Rot. Bonds2

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

ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 155731720) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID155731720
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Nameethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1n[nH]c2c1CNC(C(F)(F)F)C2
InChIInChI=1S/C10H12F3N3O2.C2H6/c1-2-18-9(17)8-5-4-14-7(10(11,12)13)3-6(5)15-16-8;1-2/h7,14H,2-4H2,1H3,(H,15,16);1-2H3
InChIKeyCKOPDPPECXHGHK-UHFFFAOYSA-N
XLogP2.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731721
ethyl (6R)-6-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
CID 163409902
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate
CID 156530006
ethyl 5-amino-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 23005640
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
ethyl (2S,4R)-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 70966341
ethyl 3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 69059429
ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 99990033
ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate
CID 156530012
ethyl 4-oxo-1,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
CID 141380718
ethyl (6R)-5-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 167100491

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 155731720) is ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate is CC.CCOC(=O)c1n[nH]c2c1CNC(C(F)(F)F)C2.
What is the InChIKey of ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is CKOPDPPECXHGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2.C2H6/c1-2-18-9(17)8-5-4-14-7(10(11,12)13)3-6(5)15-16-8;1-2/h7,14H,2-4H2,1H3,(H,15,16);1-2H3.
What are the key properties of ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 155731720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).