[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

C21H18F2N2O4 — CID 30194075

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)OCC(=O)c3cc(F)ccc3F)CCC2=O)c1
InChIInChI=1S/C21H18F2N2O4/c1-12-3-4-13(2)18(9-12)25-20(27)8-7-17(24-25)21(28)29-11-19(26)15-10-14(22)5-6-16(15)23/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyBWUIRZZQJDNMIX-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.49
Rot. Bonds5

About [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 30194075) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID30194075
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)OCC(=O)c3cc(F)ccc3F)CCC2=O)c1
InChIInChI=1S/C21H18F2N2O4/c1-12-3-4-13(2)18(9-12)25-20(27)8-7-17(24-25)21(28)29-11-19(26)15-10-14(22)5-6-16(15)23/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyBWUIRZZQJDNMIX-UHFFFAOYSA-N
XLogP3.49
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27265573
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 41052013
1-(2,5-dimethylphenyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 37363132
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 4828949
(2-chloro-3-pyridinyl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 56528269
1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51072519
1-(2,5-dimethylphenyl)-N-[2-(3-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46433241
6-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-(2,5-dimethylphenyl)-4,5-dihydropyridazin-3-one
CID 112836731
1-(2,5-dimethylphenyl)-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4,5-dihydropyridazine-3-carboxamide
CID 112790033
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7692134
2-(2,5-dimethylphenyl)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 4883772
2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119188801

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 30194075) is [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)c3cc(F)ccc3F)CCC2=O)c1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is BWUIRZZQJDNMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-12-3-4-13(2)18(9-12)25-20(27)8-7-17(24-25)21(28)29-11-19(26)15-10-14(22)5-6-16(15)23/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 30194075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).