2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol

C27H23N3O — CID 68706665

IUPAC2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol
SMILESOc1ccccc1C1CC(c2cccnc2)=NN1c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C27H23N3O/c31-27-11-5-4-10-24(27)26-18-25(22-9-6-16-28-19-22)29-30(26)23-14-12-21(13-15-23)17-20-7-2-1-3-8-20/h1-16,19,26,31H,17-18H2
InChIKeyLGEXXPFQZXKXNE-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.73
Rot. Bonds5

About 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol

2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 68706665) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol
PubChem CID68706665
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol
SMILESOc1ccccc1C1CC(c2cccnc2)=NN1c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C27H23N3O/c31-27-11-5-4-10-24(27)26-18-25(22-9-6-16-28-19-22)29-30(26)23-14-12-21(13-15-23)17-20-7-2-1-3-8-20/h1-16,19,26,31H,17-18H2
InChIKeyLGEXXPFQZXKXNE-UHFFFAOYSA-N
XLogP5.73
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol (CID 68706665) is 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol is Oc1ccccc1C1CC(c2cccnc2)=NN1c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is LGEXXPFQZXKXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O/c31-27-11-5-4-10-24(27)26-18-25(22-9-6-16-28-19-22)29-30(26)23-14-12-21(13-15-23)17-20-7-2-1-3-8-20/h1-16,19,26,31H,17-18H2.
What are the key properties of 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol?
2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 405.50 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 68706665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).