3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one

C16H20N4O5S — CID 133367443

IUPAC3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1CC
InChIInChI=1S/C16H20N4O5S/c1-4-11-12(16(21)19-18-13(11)5-2)9-17-14-7-6-10(26(3,24)25)8-15(14)20(22)23/h6-8,17H,4-5,9H2,1-3H3,(H,19,21)
InChIKeyHISCVDSHGMNNMJ-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.82
Rot. Bonds7

About 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one

3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one (PubChem CID 133367443) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one
PubChem CID133367443
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1CC
InChIInChI=1S/C16H20N4O5S/c1-4-11-12(16(21)19-18-13(11)5-2)9-17-14-7-6-10(26(3,24)25)8-15(14)20(22)23/h6-8,17H,4-5,9H2,1-3H3,(H,19,21)
InChIKeyHISCVDSHGMNNMJ-UHFFFAOYSA-N
XLogP1.82
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one
CID 133367463
3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one
CID 133367444
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133279785
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775116
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one?
The IUPAC name of 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one (CID 133367443) is 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one is CCc1n[nH]c(=O)c(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1CC.
What is the InChIKey of 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one?
The InChIKey is HISCVDSHGMNNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-4-11-12(16(21)19-18-13(11)5-2)9-17-14-7-6-10(26(3,24)25)8-15(14)20(22)23/h6-8,17H,4-5,9H2,1-3H3,(H,19,21).
What are the key properties of 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one?
3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one has a molecular weight of 380.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 133367443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).