phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate

C23H20N2O4 — CID 137175207

IUPACphenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate
SMILESCOc1cc(C2=NN(C(=O)Oc3ccccc3)C(c3ccccc3)C2)ccc1O
InChIInChI=1S/C23H20N2O4/c1-28-22-14-17(12-13-21(22)26)19-15-20(16-8-4-2-5-9-16)25(24-19)23(27)29-18-10-6-3-7-11-18/h2-14,20,26H,15H2,1H3
InChIKeyKQLSQVZEGAIHJB-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.75
Rot. Bonds4

About phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate

phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate (PubChem CID 137175207) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate.

Molecular Properties

Compound Namephenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate
PubChem CID137175207
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Namephenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate
SMILESCOc1cc(C2=NN(C(=O)Oc3ccccc3)C(c3ccccc3)C2)ccc1O
InChIInChI=1S/C23H20N2O4/c1-28-22-14-17(12-13-21(22)26)19-15-20(16-8-4-2-5-9-16)25(24-19)23(27)29-18-10-6-3-7-11-18/h2-14,20,26H,15H2,1H3
InChIKeyKQLSQVZEGAIHJB-UHFFFAOYSA-N
XLogP4.75
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The IUPAC name of phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate (CID 137175207) is phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate.
What is the SMILES notation for phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The canonical SMILES for phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate is COc1cc(C2=NN(C(=O)Oc3ccccc3)C(c3ccccc3)C2)ccc1O.
What is the InChIKey of phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The InChIKey is KQLSQVZEGAIHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-28-22-14-17(12-13-21(22)26)19-15-20(16-8-4-2-5-9-16)25(24-19)23(27)29-18-10-6-3-7-11-18/h2-14,20,26H,15H2,1H3.
What are the key properties of phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate?
phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-(4-hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxylate is sourced from PubChem (CID 137175207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).