4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one

C14H22ClN3O3 — CID 114441842

IUPAC4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCOC1(CNc2cnn(CC(C)C)c(=O)c2Cl)CCOC1
InChIInChI=1S/C14H22ClN3O3/c1-10(2)7-18-13(19)12(15)11(6-17-18)16-8-14(20-3)4-5-21-9-14/h6,10,16H,4-5,7-9H2,1-3H3
InChIKeyXSEAGSPZFSCNSV-UHFFFAOYSA-N
MW315.80 g/mol
LogP1.77
Rot. Bonds6

About 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one

4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 114441842) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
PubChem CID114441842
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCOC1(CNc2cnn(CC(C)C)c(=O)c2Cl)CCOC1
InChIInChI=1S/C14H22ClN3O3/c1-10(2)7-18-13(19)12(15)11(6-17-18)16-8-14(20-3)4-5-21-9-14/h6,10,16H,4-5,7-9H2,1-3H3
InChIKeyXSEAGSPZFSCNSV-UHFFFAOYSA-N
XLogP1.77
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one (CID 114441842) is 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one is COC1(CNc2cnn(CC(C)C)c(=O)c2Cl)CCOC1.
What is the InChIKey of 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is XSEAGSPZFSCNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-10(2)7-18-13(19)12(15)11(6-17-18)16-8-14(20-3)4-5-21-9-14/h6,10,16H,4-5,7-9H2,1-3H3.
What are the key properties of 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one?
4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 315.80 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-methoxyoxolan-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 114441842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).