4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one

C14H20ClN3O2 — CID 106136812

IUPAC4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC2CCCC(O)C2)c(Cl)c1=O
InChIInChI=1S/C14H20ClN3O2/c1-2-6-18-14(20)13(15)12(9-17-18)16-8-10-4-3-5-11(19)7-10/h2,9-11,16,19H,1,3-8H2
InChIKeyIRNYCAYHTYRHQE-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.05
Rot. Bonds5

About 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 106136812) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID106136812
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC2CCCC(O)C2)c(Cl)c1=O
InChIInChI=1S/C14H20ClN3O2/c1-2-6-18-14(20)13(15)12(9-17-18)16-8-10-4-3-5-11(19)7-10/h2,9-11,16,19H,1,3-8H2
InChIKeyIRNYCAYHTYRHQE-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436226
4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114438509
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439723
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(3-hydroxycyclopentyl)methylamino]pyridazin-3-one
CID 106136666
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[(3-hydroxycyclopentyl)methylamino]-2-methylpyridazin-3-one
CID 103269750
4-chloro-5-[(3-hydroxycyclobutyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439761
5-[[2-(aminomethyl)cyclopentyl]amino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445881
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293
4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114436804
2-butyl-4-chloro-5-(cyclopentylmethylamino)pyridazin-3-one
CID 114433066

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 106136812) is 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC2CCCC(O)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is IRNYCAYHTYRHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-2-6-18-14(20)13(15)12(9-17-18)16-8-10-4-3-5-11(19)7-10/h2,9-11,16,19H,1,3-8H2.
What are the key properties of 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 297.79 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106136812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).