4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one

C14H20ClN3O2 — CID 114437207

IUPAC4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2(CO)CCCCC2)c(Cl)c1=O
InChIInChI=1S/C14H20ClN3O2/c1-2-8-18-13(20)12(15)11(9-16-18)17-14(10-19)6-4-3-5-7-14/h2,9,17,19H,1,3-8,10H2
InChIKeyVMDQQFDMKMKWAO-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.19
Rot. Bonds5

About 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114437207) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114437207
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2(CO)CCCCC2)c(Cl)c1=O
InChIInChI=1S/C14H20ClN3O2/c1-2-8-18-13(20)12(15)11(9-16-18)17-14(10-19)6-4-3-5-7-14/h2,9,17,19H,1,3-8,10H2
InChIKeyVMDQQFDMKMKWAO-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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-(hydroxymethyl)cyclopentyl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114437168
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 115682887
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293
4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114437206
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439723
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114441251
5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445292
4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114435182
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
5-[[2-(aminomethyl)cyclopentyl]amino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445881

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one (CID 114437207) is 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2(CO)CCCCC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is VMDQQFDMKMKWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-2-8-18-13(20)12(15)11(9-16-18)17-14(10-19)6-4-3-5-7-14/h2,9,17,19H,1,3-8,10H2.
What are the key properties of 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 297.79 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114437207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).