4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one

C13H18BrN5O2 — CID 114436732

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one
SMILESCc1[nH]ncc1CCCNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C13H18BrN5O2/c1-9-10(7-16-18-9)3-2-4-15-11-8-17-19(5-6-20)13(21)12(11)14/h7-8,15,20H,2-6H2,1H3,(H,16,18)
InChIKeyRSPNKAQTNBQUNP-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.07
Rot. Bonds7

About 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one (PubChem CID 114436732) has the molecular formula C13H18BrN5O2 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one
PubChem CID114436732
Molecular FormulaC13H18BrN5O2
Molecular Weight356.22 g/mol
Exact Mass355.06
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one
SMILESCc1[nH]ncc1CCCNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C13H18BrN5O2/c1-9-10(7-16-18-9)3-2-4-15-11-8-17-19(5-6-20)13(21)12(11)14/h7-8,15,20H,2-6H2,1H3,(H,16,18)
InChIKeyRSPNKAQTNBQUNP-UHFFFAOYSA-N
XLogP1.07
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
CID 114440461
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-2-(2-hydroxyethyl)-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridazin-3-one
CID 106418516
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
CID 114434954
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-2-(2-hydroxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794545

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one (CID 114436732) is 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one is Cc1[nH]ncc1CCCNc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one?
The InChIKey is RSPNKAQTNBQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O2/c1-9-10(7-16-18-9)3-2-4-15-11-8-17-19(5-6-20)13(21)12(11)14/h7-8,15,20H,2-6H2,1H3,(H,16,18).
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one has a molecular weight of 356.22 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one is sourced from PubChem (CID 114436732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).