5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one

C12H19BrN4O2 — CID 114445579

IUPAC5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
SMILESCC(O)C(N)CNc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C12H19BrN4O2/c1-7(18)9(14)4-15-10-5-16-17(6-8-2-3-8)12(19)11(10)13/h5,7-9,15,18H,2-4,6,14H2,1H3
InChIKeyAVUYOVCTDJSMAK-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.54
Rot. Bonds6

About 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one

5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one (PubChem CID 114445579) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
PubChem CID114445579
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
SMILESCC(O)C(N)CNc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C12H19BrN4O2/c1-7(18)9(14)4-15-10-5-16-17(6-8-2-3-8)12(19)11(10)13/h5,7-9,15,18H,2-4,6,14H2,1H3
InChIKeyAVUYOVCTDJSMAK-UHFFFAOYSA-N
XLogP0.54
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[(2-hydroxy-4-methylpentyl)amino]pyridazin-3-one
CID 107153488
4-bromo-2-(cyclopropylmethyl)-5-[(3-ethyl-2-hydroxypentyl)amino]pyridazin-3-one
CID 106287739
4-bromo-2-(cyclopropylmethyl)-5-(2-methoxypropylamino)pyridazin-3-one
CID 102698914
4-bromo-2-(cyclopropylmethyl)-5-[(2-hydroxy-3-methoxypropyl)amino]pyridazin-3-one
CID 114438543
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775
4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114443213
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
3-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114434107
2-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate
CID 114441278
5-[(2-amino-2-cyclopropylethyl)amino]-4-bromo-2-(2-methylpropyl)pyridazin-3-one
CID 114446681
4-bromo-5-[(4-chlorophenyl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
CID 114431110

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one?
The IUPAC name of 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one (CID 114445579) is 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one?
The canonical SMILES for 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one is CC(O)C(N)CNc1cnn(CC2CC2)c(=O)c1Br.
What is the InChIKey of 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one?
The InChIKey is AVUYOVCTDJSMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-7(18)9(14)4-15-10-5-16-17(6-8-2-3-8)12(19)11(10)13/h5,7-9,15,18H,2-4,6,14H2,1H3.
What are the key properties of 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one?
5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one has a molecular weight of 331.21 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-hydroxybutyl)amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one is sourced from PubChem (CID 114445579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).