4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one

C14H22ClN3O2 — CID 114437206

IUPAC4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2(CO)CCCCC2)c(Cl)c1=O
InChIInChI=1S/C14H22ClN3O2/c1-10(2)18-13(20)12(15)11(8-16-18)17-14(9-19)6-4-3-5-7-14/h8,10,17,19H,3-7,9H2,1-2H3
InChIKeyRWZGBDNDNZSWSN-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.58
Rot. Bonds4

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

4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114437206) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
PubChem CID114437206
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2(CO)CCCCC2)c(Cl)c1=O
InChIInChI=1S/C14H22ClN3O2/c1-10(2)18-13(20)12(15)11(8-16-18)17-14(9-19)6-4-3-5-7-14/h8,10,17,19H,3-7,9H2,1-2H3
InChIKeyRWZGBDNDNZSWSN-UHFFFAOYSA-N
XLogP2.58
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 115682887
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114437168
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440727
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-enylpyridazin-3-one
CID 114437207
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106102296
4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439346
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one (CID 114437206) is 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC2(CO)CCCCC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is RWZGBDNDNZSWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-10(2)18-13(20)12(15)11(8-16-18)17-14(9-19)6-4-3-5-7-14/h8,10,17,19H,3-7,9H2,1-2H3.
What are the key properties of 4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 299.80 g/mol, XLogP of 2.58, 4 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-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114437206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).