N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

C22H20FN3O4 — CID 55414588

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O
InChIInChI=1S/C22H20FN3O4/c1-3-25(12-15-8-9-19-20(11-15)30-13-29-19)22(28)21-18(27)10-14(2)26(24-21)17-7-5-4-6-16(17)23/h4-11H,3,12-13H2,1-2H3
InChIKeyRHTFPHGUNVEQSP-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.07
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 55414588) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
PubChem CID55414588
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O
InChIInChI=1S/C22H20FN3O4/c1-3-25(12-15-8-9-19-20(11-15)30-13-29-19)22(28)21-18(27)10-14(2)26(24-21)17-7-5-4-6-16(17)23/h4-11H,3,12-13H2,1-2H3
InChIKeyRHTFPHGUNVEQSP-UHFFFAOYSA-N
XLogP3.07
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9291779
1-(2-fluorophenyl)-N-(2-hydroxyethyl)-6-methyl-4-oxo-N-propylpyridazine-3-carboxamide
CID 110887162
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-cyclopropyl-1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 55583089
N-[(2,4-dimethylphenyl)methyl]-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 18117120
1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 110886119
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
1-(2-fluorophenyl)-N,6-dimethyl-4-oxo-N-[(2-piperidin-1-ylphenyl)methyl]pyridazine-3-carboxamide
CID 24551624
2-[butan-2-yl-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]acetic acid
CID 119955090
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(3-amino-2,2-dimethylpropyl)-1-(2-fluorophenyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide;hydrochloride
CID 119654876
N-ethyl-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 39967969

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (CID 55414588) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is RHTFPHGUNVEQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-3-25(12-15-8-9-19-20(11-15)30-13-29-19)22(28)21-18(27)10-14(2)26(24-21)17-7-5-4-6-16(17)23/h4-11H,3,12-13H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55414588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).