1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one

C25H24F2N6O3 — CID 144537135

IUPAC1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one
SMILESC=C/C(=C\C=C/C)n1nccc1-c1nn(-c2ccc(N(C=C)N=C)cc2OC(F)F)cc(OC)c1=O
InChIInChI=1S/C25H24F2N6O3/c1-6-9-10-17(7-2)33-20(13-14-29-33)23-24(34)22(35-5)16-32(30-23)19-12-11-18(31(8-3)28-4)15-21(19)36-25(26)27/h6-16,25H,2-4H2,1,5H3/b9-6-,17-10+
InChIKeyQWAGETVHDSGNAX-KGONRHBGSA-N
MW494.50 g/mol
LogP4.87
Rot. Bonds11

About 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one

1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one (PubChem CID 144537135) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one
PubChem CID144537135
Molecular FormulaC25H24F2N6O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Name1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one
SMILESC=C/C(=C\C=C/C)n1nccc1-c1nn(-c2ccc(N(C=C)N=C)cc2OC(F)F)cc(OC)c1=O
InChIInChI=1S/C25H24F2N6O3/c1-6-9-10-17(7-2)33-20(13-14-29-33)23-24(34)22(35-5)16-32(30-23)19-12-11-18(31(8-3)28-4)15-21(19)36-25(26)27/h6-16,25H,2-4H2,1,5H3/b9-6-,17-10+
InChIKeyQWAGETVHDSGNAX-KGONRHBGSA-N
XLogP4.87
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one?
The IUPAC name of 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one (CID 144537135) is 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one is C=C/C(=C\C=C/C)n1nccc1-c1nn(-c2ccc(N(C=C)N=C)cc2OC(F)F)cc(OC)c1=O.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one?
The InChIKey is QWAGETVHDSGNAX-KGONRHBGSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-6-9-10-17(7-2)33-20(13-14-29-33)23-24(34)22(35-5)16-32(30-23)19-12-11-18(31(8-3)28-4)15-21(19)36-25(26)27/h6-16,25H,2-4H2,1,5H3/b9-6-,17-10+.
What are the key properties of 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one?
1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one has a molecular weight of 494.50 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-[ethenyl-(methylideneamino)amino]phenyl]-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-3-yl]-5-methoxypyridazin-4-one is sourced from PubChem (CID 144537135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).