1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine

C21H24N2O — CID 102523054

IUPAC1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine
SMILESCOc1ccc(-n2nc(C3CCCCC3)c3cccc-3c2C)cc1
InChIInChI=1S/C21H24N2O/c1-15-19-9-6-10-20(19)21(16-7-4-3-5-8-16)22-23(15)17-11-13-18(24-2)14-12-17/h6,9-14,16H,3-5,7-8H2,1-2H3
InChIKeyYHFCBBOWOXKQOJ-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.34
Rot. Bonds3

About 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine

1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine (PubChem CID 102523054) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine
PubChem CID102523054
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine
SMILESCOc1ccc(-n2nc(C3CCCCC3)c3cccc-3c2C)cc1
InChIInChI=1S/C21H24N2O/c1-15-19-9-6-10-20(19)21(16-7-4-3-5-8-16)22-23(15)17-11-13-18(24-2)14-12-17/h6,9-14,16H,3-5,7-8H2,1-2H3
InChIKeyYHFCBBOWOXKQOJ-UHFFFAOYSA-N
XLogP5.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_Da(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine?
The IUPAC name of 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine (CID 102523054) is 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine.
What is the SMILES notation for 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine?
The canonical SMILES for 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine is COc1ccc(-n2nc(C3CCCCC3)c3cccc-3c2C)cc1.
What is the InChIKey of 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine?
The InChIKey is YHFCBBOWOXKQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-15-19-9-6-10-20(19)21(16-7-4-3-5-8-16)22-23(15)17-11-13-18(24-2)14-12-17/h6,9-14,16H,3-5,7-8H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine?
1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine has a molecular weight of 320.44 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-methoxyphenyl)-4-methylcyclopenta[d]pyridazine is sourced from PubChem (CID 102523054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).