5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one

C13H14ClN5O — CID 114435260

IUPAC5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(C)Cn2cccn2)c1=O
InChIInChI=1S/C13H14ClN5O/c1-3-6-19-13(20)12(11(14)8-16-19)17-10(2)9-18-7-4-5-15-18/h1,4-5,7-8,10,17H,6,9H2,2H3
InChIKeyRTRYETBQVQPHGC-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.23
Rot. Bonds5

About 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one

5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one (PubChem CID 114435260) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
PubChem CID114435260
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(C)Cn2cccn2)c1=O
InChIInChI=1S/C13H14ClN5O/c1-3-6-19-13(20)12(11(14)8-16-19)17-10(2)9-18-7-4-5-15-18/h1,4-5,7-8,10,17H,6,9H2,2H3
InChIKeyRTRYETBQVQPHGC-UHFFFAOYSA-N
XLogP1.23
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.23
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-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide
CID 114442983
5-chloro-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435005
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one
CID 114435901
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-2-(cyclopropylmethyl)-4-(1-imidazol-1-ylpropan-2-ylamino)pyridazin-3-one
CID 114435707
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432278
5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440937

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one?
The IUPAC name of 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one (CID 114435260) is 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one is C#CCn1ncc(Cl)c(NC(C)Cn2cccn2)c1=O.
What is the InChIKey of 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one?
The InChIKey is RTRYETBQVQPHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-3-6-19-13(20)12(11(14)8-16-19)17-10(2)9-18-7-4-5-15-18/h1,4-5,7-8,10,17H,6,9H2,2H3.
What are the key properties of 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one?
5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one has a molecular weight of 291.74 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 114435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).