4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

C22H20N2O3 — CID 90654862

IUPAC4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1cc2ccccc2c(Cc2c(-c3ccc(C)cc3)[nH][nH]c2=O)c1O
InChIInChI=1S/C22H20N2O3/c1-13-7-9-14(10-8-13)20-18(22(26)24-23-20)12-17-16-6-4-3-5-15(16)11-19(27-2)21(17)25/h3-11,25H,12H2,1-2H3,(H2,23,24,26)
InChIKeyKAEMGFMCDSXJIH-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.14
Rot. Bonds4

About 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 90654862) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID90654862
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1cc2ccccc2c(Cc2c(-c3ccc(C)cc3)[nH][nH]c2=O)c1O
InChIInChI=1S/C22H20N2O3/c1-13-7-9-14(10-8-13)20-18(22(26)24-23-20)12-17-16-6-4-3-5-15(16)11-19(27-2)21(17)25/h3-11,25H,12H2,1-2H3,(H2,23,24,26)
InChIKeyKAEMGFMCDSXJIH-UHFFFAOYSA-N
XLogP4.14
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

CID 774191
CID 774191
CID 135470389
CID 135470389
CID 806093
CID 806093
CID 46886110
CID 46886110
CID 46886525
CID 46886525
CID 789909
CID 789909
CID 10882636
CID 10882636
CID 24774049
CID 24774049
CID 90654860
CID 90654860
CID 7535086
CID 7535086
CID 11809785
CID 11809785
CID 46886109
CID 46886109

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 90654862) is 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is COc1cc2ccccc2c(Cc2c(-c3ccc(C)cc3)[nH][nH]c2=O)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is KAEMGFMCDSXJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-7-9-14(10-8-13)20-18(22(26)24-23-20)12-17-16-6-4-3-5-15(16)11-19(27-2)21(17)25/h3-11,25H,12H2,1-2H3,(H2,23,24,26).
What are the key properties of 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 360.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxynaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 90654862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).