2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one

C25H31N3O3 — CID 71453524

IUPAC2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccccn1
InChIInChI=1S/C25H31N3O3/c1-25(2)23(27-28(24(25)29)20-11-6-4-5-7-12-20)18-13-14-21(30-3)22(16-18)31-17-19-10-8-9-15-26-19/h8-10,13-16,20H,4-7,11-12,17H2,1-3H3
InChIKeyOAUPSHKTJBGBLG-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.96
Rot. Bonds6

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

2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one (PubChem CID 71453524) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
PubChem CID71453524
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccccn1
InChIInChI=1S/C25H31N3O3/c1-25(2)23(27-28(24(25)29)20-11-6-4-5-7-12-20)18-13-14-21(30-3)22(16-18)31-17-19-10-8-9-15-26-19/h8-10,13-16,20H,4-7,11-12,17H2,1-3H3
InChIKeyOAUPSHKTJBGBLG-UHFFFAOYSA-N
XLogP4.96
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one?
The IUPAC name of 2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one (CID 71453524) is 2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccccn1.
What is the InChIKey of 2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one?
The InChIKey is OAUPSHKTJBGBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-25(2)23(27-28(24(25)29)20-11-6-4-5-7-12-20)18-13-14-21(30-3)22(16-18)31-17-19-10-8-9-15-26-19/h8-10,13-16,20H,4-7,11-12,17H2,1-3H3.
What are the key properties of 2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one?
2-cycloheptyl-5-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one has a molecular weight of 421.54 g/mol, XLogP of 4.96, 6 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-(pyridin-2-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 71453524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).