5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one

C21H21N3O3 — CID 11726227

IUPAC5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(CO)cc2)c1=O
InChIInChI=1S/C21H21N3O3/c1-3-24-21(27)20(22-17-11-9-15(13-25)10-12-17)18(14(2)26)19(23-24)16-7-5-4-6-8-16/h4-12,22,25H,3,13H2,1-2H3
InChIKeyPNZQCDDVBRLPQR-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.37
Rot. Bonds6

About 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one

5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one (PubChem CID 11726227) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one
PubChem CID11726227
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(CO)cc2)c1=O
InChIInChI=1S/C21H21N3O3/c1-3-24-21(27)20(22-17-11-9-15(13-25)10-12-17)18(14(2)26)19(23-24)16-7-5-4-6-8-16/h4-12,22,25H,3,13H2,1-2H3
InChIKeyPNZQCDDVBRLPQR-UHFFFAOYSA-N
XLogP3.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-2-carboxylic acid
CID 67108643
5-acetyl-4-(2,6-difluoroanilino)-2-ethyl-6-phenylpyridazin-3-one
CID 69154568
5-acetyl-2-ethyl-4-[(6-oxo-1H-pyridin-2-yl)amino]-6-phenylpyridazin-3-one
CID 68896107
5-acetyl-2-ethyl-6-phenyl-4-(quinolin-4-ylamino)pyridazin-3-one
CID 67109630
5-acetyl-4-(2,5-dimethoxyanilino)-2-ethyl-6-phenylpyridazin-3-one
CID 10069141
4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid
CID 69142744
5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
CID 69154598
1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile
CID 11314512
5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one
CID 10094189
5-acetyl-4-(2-fluoroanilino)-2-(2-hydroxyethyl)-6-phenylpyridazin-3-one
CID 69154226
5-(4-cyanoanilino)-1-ethyl-6-oxo-3-phenylpyridazine-4-carbonitrile
CID 11348411
4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid
CID 69154688

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one?
The IUPAC name of 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one (CID 11726227) is 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one.
What is the SMILES notation for 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one?
The canonical SMILES for 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one is CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(CO)cc2)c1=O.
What is the InChIKey of 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one?
The InChIKey is PNZQCDDVBRLPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-24-21(27)20(22-17-11-9-15(13-25)10-12-17)18(14(2)26)19(23-24)16-7-5-4-6-8-16/h4-12,22,25H,3,13H2,1-2H3.
What are the key properties of 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one?
5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one has a molecular weight of 363.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one is sourced from PubChem (CID 11726227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).