4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one

C23H19F2N5O5 — CID 163385280

IUPAC4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one
SMILESCCO/C=C/c1c([N+](=O)[O-])nn(-c2ccc3nn(C)cc3c2)c(=O)c1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H19F2N5O5/c1-3-34-11-10-18-20(14-4-7-17(8-5-14)35-23(24)25)22(31)29(27-21(18)30(32)33)16-6-9-19-15(12-16)13-28(2)26-19/h4-13,23H,3H2,1-2H3/b11-10+
InChIKeyDOIUQJRULQCKOX-ZHACJKMWSA-N
MW483.43 g/mol
LogP4.30
Rot. Bonds8

About 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one

4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one (PubChem CID 163385280) has the molecular formula C23H19F2N5O5 and a molecular weight of 483.43 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one
PubChem CID163385280
Molecular FormulaC23H19F2N5O5
Molecular Weight483.43 g/mol
Exact Mass483.14
IUPAC Name4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one
SMILESCCO/C=C/c1c([N+](=O)[O-])nn(-c2ccc3nn(C)cc3c2)c(=O)c1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H19F2N5O5/c1-3-34-11-10-18-20(14-4-7-17(8-5-14)35-23(24)25)22(31)29(27-21(18)30(32)33)16-6-9-19-15(12-16)13-28(2)26-19/h4-13,23H,3H2,1-2H3/b11-10+
InChIKeyDOIUQJRULQCKOX-ZHACJKMWSA-N
XLogP4.30
TPSA114.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one
CID 163385319
5-(cyclopropylmethylamino)-4-[4-(difluoromethoxy)phenyl]-6-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)pyridazin-3-one
CID 163385268
4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385332
4-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[2-(trideuteriomethyl)indazol-5-yl]-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 175731285
6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-4-phenylpyrido[3,2-c]pyridazin-3-one;6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-4-pyridin-4-ylpyrido[3,2-c]pyridazin-3-one;4-[4-(difluoromethoxy)phenyl]-6-ethoxy-2-(4-methylphenyl)pyrido[3,2-c]pyridazin-3-one;6-ethoxy-2-(4-methylphenyl)-4-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[3,2-c]pyridazin-3-one
CID 164956656
4-(4-chlorophenyl)-5-(cyclopropylmethyl)-2-(2-methylindazol-5-yl)imidazo[4,5-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)imidazo[4,5-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile;5-(cyclopropylmethyl)-4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 165053047
5-(cyclopropylmethyl)-7-methyl-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)imidazo[4,5-c]pyridazine-3,6-dione
CID 163385335
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one
CID 139552167
4-[4-(difluoromethoxy)phenyl]-6-(2-methylindazol-5-yl)-2-(2,2,2-trifluoroethoxy)-8H-pteridin-7-one
CID 175801000
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one
CID 155732401
3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one
CID 139552150

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one (CID 163385280) is 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one is CCO/C=C/c1c([N+](=O)[O-])nn(-c2ccc3nn(C)cc3c2)c(=O)c1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one?
The InChIKey is DOIUQJRULQCKOX-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H19F2N5O5/c1-3-34-11-10-18-20(14-4-7-17(8-5-14)35-23(24)25)22(31)29(27-21(18)30(32)33)16-6-9-19-15(12-16)13-28(2)26-19/h4-13,23H,3H2,1-2H3/b11-10+.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one?
4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one has a molecular weight of 483.43 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-5-[(E)-2-ethoxyethenyl]-2-(2-methylindazol-5-yl)-6-nitropyridazin-3-one is sourced from PubChem (CID 163385280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).