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

C15H19BrN4O — CID 114433865

IUPAC4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2CCN(C3CC3)C2)c(Br)c1=O
InChIInChI=1S/C15H19BrN4O/c1-2-6-20-15(21)14(16)13(9-18-20)17-8-11-5-7-19(10-11)12-3-4-12/h1,9,11-12,17H,3-8,10H2
InChIKeyHOIDCXNRGDQGHJ-UHFFFAOYSA-N
MW351.25 g/mol
LogP1.54
Rot. Bonds5

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

4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114433865) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114433865
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2CCN(C3CC3)C2)c(Br)c1=O
InChIInChI=1S/C15H19BrN4O/c1-2-6-20-15(21)14(16)13(9-18-20)17-8-11-5-7-19(10-11)12-3-4-12/h1,9,11-12,17H,3-8,10H2
InChIKeyHOIDCXNRGDQGHJ-UHFFFAOYSA-N
XLogP1.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436224
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442684
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
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
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
CID 114433793
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 107389371
4-bromo-2-ethyl-5-[(1-methylpiperidin-4-yl)methylamino]pyridazin-3-one
CID 114436218
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432292
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114433865) is 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC2CCN(C3CC3)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is HOIDCXNRGDQGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-2-6-20-15(21)14(16)13(9-18-20)17-8-11-5-7-19(10-11)12-3-4-12/h1,9,11-12,17H,3-8,10H2.
What are the key properties of 4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 351.25 g/mol, XLogP of 1.54, 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-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114433865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).