ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate

C17H16F3N3O2 — CID 57361077

IUPACethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)N1CC(=Cc2ccccc2)c2n[nH]c(C(F)(F)F)c2C1
InChIInChI=1S/C17H16F3N3O2/c1-2-25-16(24)23-9-12(8-11-6-4-3-5-7-11)14-13(10-23)15(22-21-14)17(18,19)20/h3-8H,2,9-10H2,1H3,(H,21,22)
InChIKeyQDYHPXICIXZXRD-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.94
Rot. Bonds2

About ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate

ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 57361077) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID57361077
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Nameethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)N1CC(=Cc2ccccc2)c2n[nH]c(C(F)(F)F)c2C1
InChIInChI=1S/C17H16F3N3O2/c1-2-25-16(24)23-9-12(8-11-6-4-3-5-7-11)14-13(10-23)15(22-21-14)17(18,19)20/h3-8H,2,9-10H2,1H3,(H,21,22)
InChIKeyQDYHPXICIXZXRD-UHFFFAOYSA-N
XLogP3.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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CID 1283579
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CID 67027154
ethyl (3Z,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 10646342
(7E)-7-[(4-fluorophenyl)methylidene]-3-(trifluoromethyl)-2,4,5,6-tetrahydropyrazolo[4,3-c]pyridine
CID 74764244
6-benzylidene-4,5-dihydro-2H-cyclopenta[c]pyrazole-3-carbohydrazide
CID 3904858
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
8-benzylidene-4-(trifluoromethyl)-3,5,6,7-tetrahydropyrido[4,3-d]pyrimidin-2-one
CID 57368519
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate
CID 167040213
benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 139043468

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 57361077) is ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCOC(=O)N1CC(=Cc2ccccc2)c2n[nH]c(C(F)(F)F)c2C1.
What is the InChIKey of ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is QDYHPXICIXZXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-2-25-16(24)23-9-12(8-11-6-4-3-5-7-11)14-13(10-23)15(22-21-14)17(18,19)20/h3-8H,2,9-10H2,1H3,(H,21,22).
What are the key properties of ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 351.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzylidene-3-(trifluoromethyl)-4,6-dihydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 57361077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).