4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one

C14H22ClN3O3 — CID 103703508

IUPAC4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC2CCCC(O)C2)c(Cl)c1=O
InChIInChI=1S/C14H22ClN3O3/c1-21-6-5-18-14(20)13(15)12(9-17-18)16-8-10-3-2-4-11(19)7-10/h9-11,16,19H,2-8H2,1H3
InChIKeyMBRUVGJVNAAGPX-UHFFFAOYSA-N
MW315.80 g/mol
LogP1.51
Rot. Bonds6

About 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one

4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 103703508) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID103703508
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC2CCCC(O)C2)c(Cl)c1=O
InChIInChI=1S/C14H22ClN3O3/c1-21-6-5-18-14(20)13(15)12(9-17-18)16-8-10-3-2-4-11(19)7-10/h9-11,16,19H,2-8H2,1H3
InChIKeyMBRUVGJVNAAGPX-UHFFFAOYSA-N
XLogP1.51
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one (CID 103703508) is 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(NCC2CCCC(O)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is MBRUVGJVNAAGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-21-6-5-18-14(20)13(15)12(9-17-18)16-8-10-3-2-4-11(19)7-10/h9-11,16,19H,2-8H2,1H3.
What are the key properties of 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one?
4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 315.80 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 103703508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).