ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C16H18F3N5O4 — CID 26234133

IUPACethyl 5-(4-methyl-1,2,5-oxadiazole-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)c1nonc1C)CC2
InChIInChI=1S/C16H18F3N5O4/c1-3-27-15(26)13-10-8-23(14(25)12-9(2)21-28-22-12)6-4-11(10)24(20-13)7-5-16(17,18)19/h3-8H2,1-2H3
InChIKeyGCCKXTHSUHKJAN-UHFFFAOYSA-N
MW401.35 g/mol
LogP1.90
Rot. Bonds5

About ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26234133) has the molecular formula C16H18F3N5O4 and a molecular weight of 401.35 g/mol. Its IUPAC name is ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26234133
Molecular FormulaC16H18F3N5O4
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Nameethyl 5-(4-methyl-1,2,5-oxadiazole-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)c1nonc1C)CC2
InChIInChI=1S/C16H18F3N5O4/c1-3-27-15(26)13-10-8-23(14(25)12-9(2)21-28-22-12)6-4-11(10)24(20-13)7-5-16(17,18)19/h3-8H2,1-2H3
InChIKeyGCCKXTHSUHKJAN-UHFFFAOYSA-N
XLogP1.90
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(4-methyl-1,2,5-oxadiazole-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26234133) is ethyl 5-(4-methyl-1,2,5-oxadiazole-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methyl-1,2,5-oxadiazole-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)c1nonc1C)CC2.
What is the InChIKey of ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is GCCKXTHSUHKJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O4/c1-3-27-15(26)13-10-8-23(14(25)12-9(2)21-28-22-12)6-4-11(10)24(20-13)7-5-16(17,18)19/h3-8H2,1-2H3.
What are the key properties of ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 401.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26234133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).