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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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).