4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one

C13H16ClN5O2 — CID 114435921

IUPAC4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(Nc2cnn(CCOC)c2)c(Cl)c1=O
InChIInChI=1S/C13H16ClN5O2/c1-3-4-19-13(20)12(14)11(8-16-19)17-10-7-15-18(9-10)5-6-21-2/h3,7-9,17H,1,4-6H2,2H3
InChIKeyQPECBHTUKMFAFB-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.67
Rot. Bonds7

About 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114435921) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114435921
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(Nc2cnn(CCOC)c2)c(Cl)c1=O
InChIInChI=1S/C13H16ClN5O2/c1-3-4-19-13(20)12(14)11(8-16-19)17-10-7-15-18(9-10)5-6-21-2/h3,7-9,17H,1,4-6H2,2H3
InChIKeyQPECBHTUKMFAFB-UHFFFAOYSA-N
XLogP1.67
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(1-ethylpyrazol-4-yl)amino]-2-propylpyridazin-3-one
CID 114433442
4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 107463616
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
CID 114436174
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(1-ethylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433450
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445292
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate
CID 114436175
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436226
4-bromo-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433463
N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
CID 104835836

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one (CID 114435921) is 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(Nc2cnn(CCOC)c2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is QPECBHTUKMFAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-3-4-19-13(20)12(14)11(8-16-19)17-10-7-15-18(9-10)5-6-21-2/h3,7-9,17H,1,4-6H2,2H3.
What are the key properties of 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 309.76 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114435921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).