4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one

C16H18BrN3O — CID 114431893

IUPAC4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one
SMILESCC(Nc1cnn(CC2CC2)c(=O)c1Br)c1ccccc1
InChIInChI=1S/C16H18BrN3O/c1-11(13-5-3-2-4-6-13)19-14-9-18-20(10-12-7-8-12)16(21)15(14)17/h2-6,9,11-12,19H,7-8,10H2,1H3
InChIKeyPAOGIWJLYLMRPD-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.59
Rot. Bonds5

About 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one (PubChem CID 114431893) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one
PubChem CID114431893
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one
SMILESCC(Nc1cnn(CC2CC2)c(=O)c1Br)c1ccccc1
InChIInChI=1S/C16H18BrN3O/c1-11(13-5-3-2-4-6-13)19-14-9-18-20(10-12-7-8-12)16(21)15(14)17/h2-6,9,11-12,19H,7-8,10H2,1H3
InChIKeyPAOGIWJLYLMRPD-UHFFFAOYSA-N
XLogP3.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one
CID 114431879
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-(hexan-2-ylamino)pyridazin-3-one
CID 114436921
4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114443213
4-bromo-5-[1-(4-bromophenyl)ethylamino]-2-ethylpyridazin-3-one
CID 114435834
4-bromo-2-(cyclopropylmethyl)-5-(2-methoxypropylamino)pyridazin-3-one
CID 102698914
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114445579
4-bromo-2-(cyclopropylmethyl)-5-[(2-hydroxy-4-methylpentyl)amino]pyridazin-3-one
CID 107153488
4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one (CID 114431893) is 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one is CC(Nc1cnn(CC2CC2)c(=O)c1Br)c1ccccc1.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one?
The InChIKey is PAOGIWJLYLMRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11(13-5-3-2-4-6-13)19-14-9-18-20(10-12-7-8-12)16(21)15(14)17/h2-6,9,11-12,19H,7-8,10H2,1H3.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one has a molecular weight of 348.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-(1-phenylethylamino)pyridazin-3-one is sourced from PubChem (CID 114431893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).