ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C17H20F3N5O4 — CID 26231840

IUPACethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)C1=NNC(=O)CC1)CC2
InChIInChI=1S/C17H20F3N5O4/c1-2-29-16(28)14-10-9-24(15(27)11-3-4-13(26)22-21-11)7-5-12(10)25(23-14)8-6-17(18,19)20/h2-9H2,1H3,(H,22,26)
InChIKeyOGZIDICUBPQNGZ-UHFFFAOYSA-N
MW415.37 g/mol
LogP1.16
Rot. Bonds5

About ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26231840) has the molecular formula C17H20F3N5O4 and a molecular weight of 415.37 g/mol. Its IUPAC name is ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26231840
Molecular FormulaC17H20F3N5O4
Molecular Weight415.37 g/mol
Exact Mass415.15
IUPAC Nameethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)C1=NNC(=O)CC1)CC2
InChIInChI=1S/C17H20F3N5O4/c1-2-29-16(28)14-10-9-24(15(27)11-3-4-13(26)22-21-11)7-5-12(10)25(23-14)8-6-17(18,19)20/h2-9H2,1H3,(H,22,26)
InChIKeyOGZIDICUBPQNGZ-UHFFFAOYSA-N
XLogP1.16
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-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 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26231840) is ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)C1=NNC(=O)CC1)CC2.
What is the InChIKey of ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is OGZIDICUBPQNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O4/c1-2-29-16(28)14-10-9-24(15(27)11-3-4-13(26)22-21-11)7-5-12(10)25(23-14)8-6-17(18,19)20/h2-9H2,1H3,(H,22,26).
What are the key properties of ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 415.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26231840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).