4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane

C22H30ClN3O2 — CID 168963064

IUPAC4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane
SMILESC1CCOCC1.CNc1cnn(-c2ccc(C3CCCCC3)cc2)c(=O)c1Cl
InChIInChI=1S/C17H20ClN3O.C5H10O/c1-19-15-11-20-21(17(22)16(15)18)14-9-7-13(8-10-14)12-5-3-2-4-6-12;1-2-4-6-5-3-1/h7-12,19H,2-6H2,1H3;1-5H2
InChIKeyYDJFNBINAAEKTD-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.16
Rot. Bonds3

About 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane

4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane (PubChem CID 168963064) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane.

Molecular Properties

Compound Name4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane
PubChem CID168963064
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane
SMILESC1CCOCC1.CNc1cnn(-c2ccc(C3CCCCC3)cc2)c(=O)c1Cl
InChIInChI=1S/C17H20ClN3O.C5H10O/c1-19-15-11-20-21(17(22)16(15)18)14-9-7-13(8-10-14)12-5-3-2-4-6-12;1-2-4-6-5-3-1/h7-12,19H,2-6H2,1H3;1-5H2
InChIKeyYDJFNBINAAEKTD-UHFFFAOYSA-N
XLogP5.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane?
The IUPAC name of 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane (CID 168963064) is 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane.
What is the SMILES notation for 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane?
The canonical SMILES for 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane is C1CCOCC1.CNc1cnn(-c2ccc(C3CCCCC3)cc2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane?
The InChIKey is YDJFNBINAAEKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O.C5H10O/c1-19-15-11-20-21(17(22)16(15)18)14-9-7-13(8-10-14)12-5-3-2-4-6-12;1-2-4-6-5-3-1/h7-12,19H,2-6H2,1H3;1-5H2.
What are the key properties of 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane?
4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane has a molecular weight of 403.95 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane is sourced from PubChem (CID 168963064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).