2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one

C28H36N2O4 — CID 71449884

IUPAC2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(CCOc2cc(C3=NN(C4CCCCCC4)C(=O)C3(C)C)ccc2OC)cc1
InChIInChI=1S/C28H36N2O4/c1-28(2)26(29-30(27(28)31)22-9-7-5-6-8-10-22)21-13-16-24(33-4)25(19-21)34-18-17-20-11-14-23(32-3)15-12-20/h11-16,19,22H,5-10,17-18H2,1-4H3
InChIKeyRIACCCXIOWXEOM-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.62
Rot. Bonds8

About 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one

2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one (PubChem CID 71449884) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one
PubChem CID71449884
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(CCOc2cc(C3=NN(C4CCCCCC4)C(=O)C3(C)C)ccc2OC)cc1
InChIInChI=1S/C28H36N2O4/c1-28(2)26(29-30(27(28)31)22-9-7-5-6-8-10-22)21-13-16-24(33-4)25(19-21)34-18-17-20-11-14-23(32-3)15-12-20/h11-16,19,22H,5-10,17-18H2,1-4H3
InChIKeyRIACCCXIOWXEOM-UHFFFAOYSA-N
XLogP5.62
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one?
The IUPAC name of 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one (CID 71449884) is 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one is COc1ccc(CCOc2cc(C3=NN(C4CCCCCC4)C(=O)C3(C)C)ccc2OC)cc1.
What is the InChIKey of 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one?
The InChIKey is RIACCCXIOWXEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-28(2)26(29-30(27(28)31)22-9-7-5-6-8-10-22)21-13-16-24(33-4)25(19-21)34-18-17-20-11-14-23(32-3)15-12-20/h11-16,19,22H,5-10,17-18H2,1-4H3.
What are the key properties of 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one?
2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one has a molecular weight of 464.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 71449884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).