ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate

C23H28F6N4O2 — CID 143252057

IUPACethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
SMILESC=C(/C=C(/C=N/C1CC(CC)N(C(=O)OCC)c2c1c(C)nn2C)\C=C(/C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H28F6N4O2/c1-7-17-11-18(19-15(5)31-32(6)20(19)33(17)21(34)35-8-2)30-12-16(9-13(3)22(24,25)26)10-14(4)23(27,28)29/h9-10,12,17-18H,3,7-8,11H2,1-2,4-6H3/b14-10+,16-9+,30-12+
InChIKeyVHARMEHJYOEIIT-KEJICACKSA-N
MW506.49 g/mol
LogP6.54
Rot. Bonds6

About ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate

ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (PubChem CID 143252057) has the molecular formula C23H28F6N4O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
PubChem CID143252057
Molecular FormulaC23H28F6N4O2
Molecular Weight506.49 g/mol
Exact Mass506.21
IUPAC Nameethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
SMILESC=C(/C=C(/C=N/C1CC(CC)N(C(=O)OCC)c2c1c(C)nn2C)\C=C(/C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H28F6N4O2/c1-7-17-11-18(19-15(5)31-32(6)20(19)33(17)21(34)35-8-2)30-12-16(9-13(3)22(24,25)26)10-14(4)23(27,28)29/h9-10,12,17-18H,3,7-8,11H2,1-2,4-6H3/b14-10+,16-9+,30-12+
InChIKeyVHARMEHJYOEIIT-KEJICACKSA-N
XLogP6.54
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (CID 143252057) is ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is C=C(/C=C(/C=N/C1CC(CC)N(C(=O)OCC)c2c1c(C)nn2C)\C=C(/C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?
The InChIKey is VHARMEHJYOEIIT-KEJICACKSA-N. The full InChI is InChI=1S/C23H28F6N4O2/c1-7-17-11-18(19-15(5)31-32(6)20(19)33(17)21(34)35-8-2)30-12-16(9-13(3)22(24,25)26)10-14(4)23(27,28)29/h9-10,12,17-18H,3,7-8,11H2,1-2,4-6H3/b14-10+,16-9+,30-12+.
What are the key properties of ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?
ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate has a molecular weight of 506.49 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-1,3-dimethyl-4-[[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]penta-2,4-dienylidene]amino]-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is sourced from PubChem (CID 143252057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).