2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one

C30H34N2O3 — CID 71449885

IUPAC2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1cccc2ccccc12
InChIInChI=1S/C30H34N2O3/c1-30(2)28(31-32(29(30)33)24-14-6-4-5-7-15-24)22-17-18-26(34-3)27(19-22)35-20-23-13-10-12-21-11-8-9-16-25(21)23/h8-13,16-19,24H,4-7,14-15,20H2,1-3H3
InChIKeyGKAMKMFKRFIGHU-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.72
Rot. Bonds6

About 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one

2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one (PubChem CID 71449885) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
PubChem CID71449885
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1cccc2ccccc12
InChIInChI=1S/C30H34N2O3/c1-30(2)28(31-32(29(30)33)24-14-6-4-5-7-15-24)22-17-18-26(34-3)27(19-22)35-20-23-13-10-12-21-11-8-9-16-25(21)23/h8-13,16-19,24H,4-7,14-15,20H2,1-3H3
InChIKeyGKAMKMFKRFIGHU-UHFFFAOYSA-N
XLogP6.72
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one?
The IUPAC name of 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one (CID 71449885) is 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1cccc2ccccc12.
What is the InChIKey of 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one?
The InChIKey is GKAMKMFKRFIGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-30(2)28(31-32(29(30)33)24-14-6-4-5-7-15-24)22-17-18-26(34-3)27(19-22)35-20-23-13-10-12-21-11-8-9-16-25(21)23/h8-13,16-19,24H,4-7,14-15,20H2,1-3H3.
What are the key properties of 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one?
2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one has a molecular weight of 470.61 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 71449885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).