4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

C27H22N2O2 — CID 90654860

IUPAC4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C27H22N2O2/c1-17-7-9-19(10-8-17)26-24(27(31)29-28-26)16-23-22-13-11-20(18-5-3-2-4-6-18)15-21(22)12-14-25(23)30/h2-15,30H,16H2,1H3,(H2,28,29,31)
InChIKeyQTHNHFXMMJFBBH-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.80
Rot. Bonds4

About 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 90654860) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID90654860
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C27H22N2O2/c1-17-7-9-19(10-8-17)26-24(27(31)29-28-26)16-23-22-13-11-20(18-5-3-2-4-6-18)15-21(22)12-14-25(23)30/h2-15,30H,16H2,1H3,(H2,28,29,31)
InChIKeyQTHNHFXMMJFBBH-UHFFFAOYSA-N
XLogP5.80
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 90654860) is 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(-c4ccccc4)ccc23)cc1.
What is the InChIKey of 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is QTHNHFXMMJFBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-17-7-9-19(10-8-17)26-24(27(31)29-28-26)16-23-22-13-11-20(18-5-3-2-4-6-18)15-21(22)12-14-25(23)30/h2-15,30H,16H2,1H3,(H2,28,29,31).
What are the key properties of 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 406.49 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-6-phenylnaphthalen-1-yl)methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 90654860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).