4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one

C12H20ClN3O2 — CID 114436623

IUPAC4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCOCC(C)CNc1cnn(C(C)C)c(=O)c1Cl
InChIInChI=1S/C12H20ClN3O2/c1-8(2)16-12(17)11(13)10(6-15-16)14-5-9(3)7-18-4/h6,8-9,14H,5,7H2,1-4H3
InChIKeyISGMNBXCWJOWMX-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.17
Rot. Bonds6

About 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114436623) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID114436623
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCOCC(C)CNc1cnn(C(C)C)c(=O)c1Cl
InChIInChI=1S/C12H20ClN3O2/c1-8(2)16-12(17)11(13)10(6-15-16)14-5-9(3)7-18-4/h6,8-9,14H,5,7H2,1-4H3
InChIKeyISGMNBXCWJOWMX-UHFFFAOYSA-N
XLogP2.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one (CID 114436623) is 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one is COCC(C)CNc1cnn(C(C)C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is ISGMNBXCWJOWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-8(2)16-12(17)11(13)10(6-15-16)14-5-9(3)7-18-4/h6,8-9,14H,5,7H2,1-4H3.
What are the key properties of 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 273.76 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-methoxy-2-methylpropyl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114436623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).