4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one

C14H15BrN4OS — CID 114441358

IUPAC4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)c2ncc(CC)s2)c(Br)c1=O
InChIInChI=1S/C14H15BrN4OS/c1-4-6-19-14(20)12(15)11(8-17-19)18-9(3)13-16-7-10(5-2)21-13/h1,7-9,18H,5-6H2,2-3H3
InChIKeyMOVFLEDJNUIGCK-UHFFFAOYSA-N
MW367.27 g/mol
LogP2.83
Rot. Bonds5

About 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114441358) has the molecular formula C14H15BrN4OS and a molecular weight of 367.27 g/mol. Its IUPAC name is 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114441358
Molecular FormulaC14H15BrN4OS
Molecular Weight367.27 g/mol
Exact Mass366.01
IUPAC Name4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)c2ncc(CC)s2)c(Br)c1=O
InChIInChI=1S/C14H15BrN4OS/c1-4-6-19-14(20)12(15)11(8-17-19)18-9(3)13-16-7-10(5-2)21-13/h1,7-9,18H,5-6H2,2-3H3
InChIKeyMOVFLEDJNUIGCK-UHFFFAOYSA-N
XLogP2.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-methylpyridazin-3-one
CID 115681189
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one
CID 114437770
4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one
CID 114435559
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106162164
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
5-bromo-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 115681173
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224
4-chloro-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-phenylpyridazin-3-one
CID 133335715

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one (CID 114441358) is 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NC(C)c2ncc(CC)s2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is MOVFLEDJNUIGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4OS/c1-4-6-19-14(20)12(15)11(8-17-19)18-9(3)13-16-7-10(5-2)21-13/h1,7-9,18H,5-6H2,2-3H3.
What are the key properties of 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 367.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114441358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).