7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one

C26H28N2O3 — CID 54496484

IUPAC7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(=O)CCC3)c1OCc1ccc(C)cc1
InChIInChI=1S/C26H28N2O3/c1-5-28-26(31-15-19-11-9-16(2)10-12-19)22(14-27-28)25(30)21-13-17(3)20-7-6-8-23(29)24(20)18(21)4/h9-14H,5-8,15H2,1-4H3
InChIKeyXZLVVTGMSQRMRE-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.16
Rot. Bonds6

About 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one

7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 54496484) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID54496484
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(=O)CCC3)c1OCc1ccc(C)cc1
InChIInChI=1S/C26H28N2O3/c1-5-28-26(31-15-19-11-9-16(2)10-12-19)22(14-27-28)25(30)21-13-17(3)20-7-6-8-23(29)24(20)18(21)4/h9-14H,5-8,15H2,1-4H3
InChIKeyXZLVVTGMSQRMRE-UHFFFAOYSA-N
XLogP5.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one (CID 54496484) is 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one is CCn1ncc(C(=O)c2cc(C)c3c(c2C)C(=O)CCC3)c1OCc1ccc(C)cc1.
What is the InChIKey of 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is XZLVVTGMSQRMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-5-28-26(31-15-19-11-9-16(2)10-12-19)22(14-27-28)25(30)21-13-17(3)20-7-6-8-23(29)24(20)18(21)4/h9-14H,5-8,15H2,1-4H3.
What are the key properties of 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 416.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 54496484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).