4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one

C14H24ClN3O2 — CID 106148961

IUPAC4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC(C)(C)CCCO)c(Cl)c1=O
InChIInChI=1S/C14H24ClN3O2/c1-10(2)18-13(20)12(15)11(8-17-18)16-9-14(3,4)6-5-7-19/h8,10,16,19H,5-7,9H2,1-4H3
InChIKeyYEHKQWDAUGUCPT-UHFFFAOYSA-N
MW301.82 g/mol
LogP2.69
Rot. Bonds7

About 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106148961) has the molecular formula C14H24ClN3O2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID106148961
Molecular FormulaC14H24ClN3O2
Molecular Weight301.82 g/mol
Exact Mass301.16
IUPAC Name4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC(C)(C)CCCO)c(Cl)c1=O
InChIInChI=1S/C14H24ClN3O2/c1-10(2)18-13(20)12(15)11(8-17-18)16-9-14(3,4)6-5-7-19/h8,10,16,19H,5-7,9H2,1-4H3
InChIKeyYEHKQWDAUGUCPT-UHFFFAOYSA-N
XLogP2.69
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
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-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440727
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114440377
4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one
CID 133332334
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048168
4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
CID 114264802

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one (CID 106148961) is 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC(C)(C)CCCO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is YEHKQWDAUGUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O2/c1-10(2)18-13(20)12(15)11(8-17-18)16-9-14(3,4)6-5-7-19/h8,10,16,19H,5-7,9H2,1-4H3.
What are the key properties of 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 301.82 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106148961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).