5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one

C13H15ClN4O — CID 114444749

IUPAC5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(Nc2ccc(N)cc2)c(Cl)c1=O
InChIInChI=1S/C13H15ClN4O/c1-8(2)18-13(19)12(14)11(7-16-18)17-10-5-3-9(15)4-6-10/h3-8,17H,15H2,1-2H3
InChIKeyZPNSACXQHDIRCI-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.80
Rot. Bonds3

About 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one

5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 114444749) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID114444749
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(Nc2ccc(N)cc2)c(Cl)c1=O
InChIInChI=1S/C13H15ClN4O/c1-8(2)18-13(19)12(14)11(7-16-18)17-10-5-3-9(15)4-6-10/h3-8,17H,15H2,1-2H3
InChIKeyZPNSACXQHDIRCI-UHFFFAOYSA-N
XLogP2.80
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114444736
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-(cyclopent-3-en-1-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114442196
5-[(1-amino-4-methylpentan-2-yl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114445270
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607
4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114437125
4-chloro-2-propan-2-yl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435097

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one (CID 114444749) is 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(Nc2ccc(N)cc2)c(Cl)c1=O.
What is the InChIKey of 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is ZPNSACXQHDIRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-8(2)18-13(19)12(14)11(7-16-18)17-10-5-3-9(15)4-6-10/h3-8,17H,15H2,1-2H3.
What are the key properties of 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one?
5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 278.74 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114444749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).