ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate

C14H20F3N3O2 — CID 75372909

IUPACethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate
SMILESCCOC(=O)CCCCN1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C14H20F3N3O2/c1-2-22-12(21)5-3-4-7-20-8-6-11-10(9-20)13(19-18-11)14(15,16)17/h2-9H2,1H3,(H,18,19)
InChIKeyZPEQNRQFWUGDSK-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.52
Rot. Bonds6

About ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate

ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate (PubChem CID 75372909) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate
PubChem CID75372909
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nameethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate
SMILESCCOC(=O)CCCCN1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C14H20F3N3O2/c1-2-22-12(21)5-3-4-7-20-8-6-11-10(9-20)13(19-18-11)14(15,16)17/h2-9H2,1H3,(H,18,19)
InChIKeyZPEQNRQFWUGDSK-UHFFFAOYSA-N
XLogP2.52
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate?
The IUPAC name of ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate (CID 75372909) is ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate is CCOC(=O)CCCCN1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate?
The InChIKey is ZPEQNRQFWUGDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-2-22-12(21)5-3-4-7-20-8-6-11-10(9-20)13(19-18-11)14(15,16)17/h2-9H2,1H3,(H,18,19).
What are the key properties of ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate?
ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate has a molecular weight of 319.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate is sourced from PubChem (CID 75372909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).