ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C19H23F3N4O2 — CID 45162865

IUPACethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(C)CC(F)(F)F)CC2
InChIInChI=1S/C19H23F3N4O2/c1-3-28-18(27)17-15-12-25(13(2)10-19(20,21)22)9-7-16(15)26(24-17)11-14-6-4-5-8-23-14/h4-6,8,13H,3,7,9-12H2,1-2H3
InChIKeyDDRNYRUGKANIHF-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.20
Rot. Bonds6

About ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 45162865) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID45162865
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Nameethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(C)CC(F)(F)F)CC2
InChIInChI=1S/C19H23F3N4O2/c1-3-28-18(27)17-15-12-25(13(2)10-19(20,21)22)9-7-16(15)26(24-17)11-14-6-4-5-8-23-14/h4-6,8,13H,3,7,9-12H2,1-2H3
InChIKeyDDRNYRUGKANIHF-UHFFFAOYSA-N
XLogP3.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 45162865) is ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(C)CC(F)(F)F)CC2.
What is the InChIKey of ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is DDRNYRUGKANIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-3-28-18(27)17-15-12-25(13(2)10-19(20,21)22)9-7-16(15)26(24-17)11-14-6-4-5-8-23-14/h4-6,8,13H,3,7,9-12H2,1-2H3.
What are the key properties of ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(pyridin-2-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45162865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).