3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one

C25H27N3O2 — CID 23647049

IUPAC3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C
InChIInChI=1S/C25H27N3O2/c1-16-14-18(12-13-19(16)23-25(2,3)24(30)28-27-23)26-21-10-7-11-22(29)20(21)15-17-8-5-4-6-9-17/h4-6,8-9,12-14,26H,7,10-11,15H2,1-3H3,(H,28,30)
InChIKeyLCWYLQXJSUUMEZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.52
Rot. Bonds5

About 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one

3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 23647049) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one
PubChem CID23647049
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one
SMILESCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C
InChIInChI=1S/C25H27N3O2/c1-16-14-18(12-13-19(16)23-25(2,3)24(30)28-27-23)26-21-10-7-11-22(29)20(21)15-17-8-5-4-6-9-17/h4-6,8-9,12-14,26H,7,10-11,15H2,1-3H3,(H,28,30)
InChIKeyLCWYLQXJSUUMEZ-UHFFFAOYSA-N
XLogP4.52
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one (CID 23647049) is 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one is Cc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C.
What is the InChIKey of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is LCWYLQXJSUUMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16-14-18(12-13-19(16)23-25(2,3)24(30)28-27-23)26-21-10-7-11-22(29)20(21)15-17-8-5-4-6-9-17/h4-6,8-9,12-14,26H,7,10-11,15H2,1-3H3,(H,28,30).
What are the key properties of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one?
3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 401.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 23647049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).