4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one

C11H10BrN5O — CID 114433458

IUPAC4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Nc2cnn(C)c2)c(Br)c1=O
InChIInChI=1S/C11H10BrN5O/c1-3-4-17-11(18)10(12)9(6-14-17)15-8-5-13-16(2)7-8/h1,5-7,15H,4H2,2H3
InChIKeyIWZNILXJMYODHS-UHFFFAOYSA-N
MW308.14 g/mol
LogP1.12
Rot. Bonds3

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

4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114433458) has the molecular formula C11H10BrN5O and a molecular weight of 308.14 g/mol. Its IUPAC name is 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114433458
Molecular FormulaC11H10BrN5O
Molecular Weight308.14 g/mol
Exact Mass307.01
IUPAC Name4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Nc2cnn(C)c2)c(Br)c1=O
InChIInChI=1S/C11H10BrN5O/c1-3-4-17-11(18)10(12)9(6-14-17)15-8-5-13-16(2)7-8/h1,5-7,15H,4H2,2H3
InChIKeyIWZNILXJMYODHS-UHFFFAOYSA-N
XLogP1.12
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-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-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433432
4-bromo-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433463
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
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-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224
4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436224
4-bromo-2-butyl-5-[(1-ethylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433444

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one (CID 114433458) is 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Nc2cnn(C)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is IWZNILXJMYODHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O/c1-3-4-17-11(18)10(12)9(6-14-17)15-8-5-13-16(2)7-8/h1,5-7,15H,4H2,2H3.
What are the key properties of 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 308.14 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114433458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).