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

C27H24N4O3 — CID 126373279

IUPAC4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2C(c2cccc(O)c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C27H24N4O3/c1-15-6-10-17(11-7-15)24-22(26(33)30-28-24)21(19-4-3-5-20(32)14-19)23-25(29-31-27(23)34)18-12-8-16(2)9-13-18/h3-14,21,32H,1-2H3,(H2,28,30,33)(H2,29,31,34)
InChIKeyFRCCMCWLUZBOMF-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.56
Rot. Bonds5

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

4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 126373279) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID126373279
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2C(c2cccc(O)c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C27H24N4O3/c1-15-6-10-17(11-7-15)24-22(26(33)30-28-24)21(19-4-3-5-20(32)14-19)23-25(29-31-27(23)34)18-12-8-16(2)9-13-18/h3-14,21,32H,1-2H3,(H2,28,30,33)(H2,29,31,34)
InChIKeyFRCCMCWLUZBOMF-UHFFFAOYSA-N
XLogP4.56
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 126373279) is 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cccc(O)c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is FRCCMCWLUZBOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-15-6-10-17(11-7-15)24-22(26(33)30-28-24)21(19-4-3-5-20(32)14-19)23-25(29-31-27(23)34)18-12-8-16(2)9-13-18/h3-14,21,32H,1-2H3,(H2,28,30,33)(H2,29,31,34).
What are the key properties of 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 452.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126373279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).