5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one

C26H29F3N6O3 — CID 123851696

IUPAC5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one
SMILESCC=CC=C(C)n1nccc1-c1nn(C(C)=C(C=C(C)n2cccn2)OCC(F)(F)F)cc(OCC)c1=O
InChIInChI=1S/C26H29F3N6O3/c1-6-8-10-18(3)35-21(11-13-31-35)24-25(36)23(37-7-2)16-34(32-24)20(5)22(38-17-26(27,28)29)15-19(4)33-14-9-12-30-33/h6,8-16H,7,17H2,1-5H3
InChIKeyJABAQQVJNCLPQK-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.47
Rot. Bonds10

About 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one

5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one (PubChem CID 123851696) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one.

Molecular Properties

Compound Name5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one
PubChem CID123851696
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one
SMILESCC=CC=C(C)n1nccc1-c1nn(C(C)=C(C=C(C)n2cccn2)OCC(F)(F)F)cc(OCC)c1=O
InChIInChI=1S/C26H29F3N6O3/c1-6-8-10-18(3)35-21(11-13-31-35)24-25(36)23(37-7-2)16-34(32-24)20(5)22(38-17-26(27,28)29)15-19(4)33-14-9-12-30-33/h6,8-16H,7,17H2,1-5H3
InChIKeyJABAQQVJNCLPQK-UHFFFAOYSA-N
XLogP5.47
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one?
The IUPAC name of 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one (CID 123851696) is 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one.
What is the SMILES notation for 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one?
The canonical SMILES for 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one is CC=CC=C(C)n1nccc1-c1nn(C(C)=C(C=C(C)n2cccn2)OCC(F)(F)F)cc(OCC)c1=O.
What is the InChIKey of 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one?
The InChIKey is JABAQQVJNCLPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-6-8-10-18(3)35-21(11-13-31-35)24-25(36)23(37-7-2)16-34(32-24)20(5)22(38-17-26(27,28)29)15-19(4)33-14-9-12-30-33/h6,8-16H,7,17H2,1-5H3.
What are the key properties of 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one?
5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one has a molecular weight of 530.55 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one is sourced from PubChem (CID 123851696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).