2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one

C17H20N2O3 — CID 66667493

IUPAC2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one
SMILESCOc1ccc(Cn2cc3c(n2)C(C)(C)OCCC3=O)cc1
InChIInChI=1S/C17H20N2O3/c1-17(2)16-14(15(20)8-9-22-17)11-19(18-16)10-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyYZMLKGCZERKTAP-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.78
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one

2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one (PubChem CID 66667493) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one
PubChem CID66667493
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one
SMILESCOc1ccc(Cn2cc3c(n2)C(C)(C)OCCC3=O)cc1
InChIInChI=1S/C17H20N2O3/c1-17(2)16-14(15(20)8-9-22-17)11-19(18-16)10-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyYZMLKGCZERKTAP-UHFFFAOYSA-N
XLogP2.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one (CID 66667493) is 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one is COc1ccc(Cn2cc3c(n2)C(C)(C)OCCC3=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one?
The InChIKey is YZMLKGCZERKTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(2)16-14(15(20)8-9-22-17)11-19(18-16)10-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one?
2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one has a molecular weight of 300.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one is sourced from PubChem (CID 66667493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).