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

C13H16ClN3O2 — CID 114437125

IUPAC4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1ccc(CNc2cnn(C(C)C)c(=O)c2Cl)o1
InChIInChI=1S/C13H16ClN3O2/c1-8(2)17-13(18)12(14)11(7-16-17)15-6-10-5-4-9(3)19-10/h4-5,7-8,15H,6H2,1-3H3
InChIKeyFOUOIDXBHRHFCW-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.99
Rot. Bonds4

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

4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114437125) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114437125
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1ccc(CNc2cnn(C(C)C)c(=O)c2Cl)o1
InChIInChI=1S/C13H16ClN3O2/c1-8(2)17-13(18)12(14)11(7-16-17)15-6-10-5-4-9(3)19-10/h4-5,7-8,15H,6H2,1-3H3
InChIKeyFOUOIDXBHRHFCW-UHFFFAOYSA-N
XLogP2.99
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
4-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114434377
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048168
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-[(3,4-diethoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 19903163
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125
4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
CID 114264802
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961
4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one
CID 107296696

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 114437125) is 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one is Cc1ccc(CNc2cnn(C(C)C)c(=O)c2Cl)o1.
What is the InChIKey of 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is FOUOIDXBHRHFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-8(2)17-13(18)12(14)11(7-16-17)15-6-10-5-4-9(3)19-10/h4-5,7-8,15H,6H2,1-3H3.
What are the key properties of 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 281.74 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114437125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).