4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

C15H21BrN4O — CID 114436224

IUPAC4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2CCN(CC)CC2)c(Br)c1=O
InChIInChI=1S/C15H21BrN4O/c1-3-7-20-15(21)14(16)13(11-18-20)17-10-12-5-8-19(4-2)9-6-12/h1,11-12,17H,4-10H2,2H3
InChIKeyNCBTTZRPFZZGJB-UHFFFAOYSA-N
MW353.26 g/mol
LogP1.78
Rot. Bonds5

About 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114436224) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114436224
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC Name4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2CCN(CC)CC2)c(Br)c1=O
InChIInChI=1S/C15H21BrN4O/c1-3-7-20-15(21)14(16)13(11-18-20)17-10-12-5-8-19(4-2)9-6-12/h1,11-12,17H,4-10H2,2H3
InChIKeyNCBTTZRPFZZGJB-UHFFFAOYSA-N
XLogP1.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114433865
4-bromo-2-ethyl-5-[(1-methylpiperidin-4-yl)methylamino]pyridazin-3-one
CID 114436218
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114436229
4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442684
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 107389371
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114436233
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
CID 114433793

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114436224) is 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC2CCN(CC)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is NCBTTZRPFZZGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-3-7-20-15(21)14(16)13(11-18-20)17-10-12-5-8-19(4-2)9-6-12/h1,11-12,17H,4-10H2,2H3.
What are the key properties of 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 353.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114436224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).