[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone

C28H24N2O3 — CID 3653314

IUPAC[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24N2O3/c1-18-7-9-21(10-8-18)28(32)30-26(20-11-14-22(33-2)15-12-20)17-25(29-30)24-16-13-19-5-3-4-6-23(19)27(24)31/h3-16,26,31H,17H2,1-2H3
InChIKeyQMIWHIWIOBMTSK-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.85
Rot. Bonds4

About [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone

[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone (PubChem CID 3653314) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
PubChem CID3653314
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24N2O3/c1-18-7-9-21(10-8-18)28(32)30-26(20-11-14-22(33-2)15-12-20)17-25(29-30)24-16-13-19-5-3-4-6-23(19)27(24)31/h3-16,26,31H,17H2,1-2H3
InChIKeyQMIWHIWIOBMTSK-UHFFFAOYSA-N
XLogP5.85
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone (CID 3653314) is [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone is COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is QMIWHIWIOBMTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-18-7-9-21(10-8-18)28(32)30-26(20-11-14-22(33-2)15-12-20)17-25(29-30)24-16-13-19-5-3-4-6-23(19)27(24)31/h3-16,26,31H,17H2,1-2H3.
What are the key properties of [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 436.51 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 3653314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).