4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one

C15H18ClN3O2 — CID 114432209

IUPAC4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCOc1ccc(CNc2cnn(C(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-10(2)19-15(20)14(16)13(9-18-19)17-8-11-4-6-12(21-3)7-5-11/h4-7,9-10,17H,8H2,1-3H3
InChIKeyOKQSMONPLMDFOV-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.10
Rot. Bonds5

About 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114432209) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114432209
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCOc1ccc(CNc2cnn(C(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-10(2)19-15(20)14(16)13(9-18-19)17-8-11-4-6-12(21-3)7-5-11/h4-7,9-10,17H,8H2,1-3H3
InChIKeyOKQSMONPLMDFOV-UHFFFAOYSA-N
XLogP3.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[(3,4-diethoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 19903163
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
4-chloro-2-propan-2-yl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435097
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114434377
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048168
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
CID 114264802
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 114432209) is 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one is COc1ccc(CNc2cnn(C(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is OKQSMONPLMDFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(2)19-15(20)14(16)13(9-18-19)17-8-11-4-6-12(21-3)7-5-11/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 307.78 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114432209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).