5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine

C21H24FN3O4 — CID 150792846

IUPAC5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine
SMILESCCC1CCN(Cc2ccc([N+](=O)[O-])cc2)N=C1c1ccc(OC)c(OCF)c1
InChIInChI=1S/C21H24FN3O4/c1-3-16-10-11-24(13-15-4-7-18(8-5-15)25(26)27)23-21(16)17-6-9-19(28-2)20(12-17)29-14-22/h4-9,12,16H,3,10-11,13-14H2,1-2H3
InChIKeyKEFGUBWFHBHRPW-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.55
Rot. Bonds8

About 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine

5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine (PubChem CID 150792846) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine.

Molecular Properties

Compound Name5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine
PubChem CID150792846
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine
SMILESCCC1CCN(Cc2ccc([N+](=O)[O-])cc2)N=C1c1ccc(OC)c(OCF)c1
InChIInChI=1S/C21H24FN3O4/c1-3-16-10-11-24(13-15-4-7-18(8-5-15)25(26)27)23-21(16)17-6-9-19(28-2)20(12-17)29-14-22/h4-9,12,16H,3,10-11,13-14H2,1-2H3
InChIKeyKEFGUBWFHBHRPW-UHFFFAOYSA-N
XLogP4.55
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine?
The IUPAC name of 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine (CID 150792846) is 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine.
What is the SMILES notation for 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine?
The canonical SMILES for 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine is CCC1CCN(Cc2ccc([N+](=O)[O-])cc2)N=C1c1ccc(OC)c(OCF)c1.
What is the InChIKey of 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine?
The InChIKey is KEFGUBWFHBHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-3-16-10-11-24(13-15-4-7-18(8-5-15)25(26)27)23-21(16)17-6-9-19(28-2)20(12-17)29-14-22/h4-9,12,16H,3,10-11,13-14H2,1-2H3.
What are the key properties of 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine?
5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine has a molecular weight of 401.44 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine is sourced from PubChem (CID 150792846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).