[(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone

C32H30N2O2 — CID 135061540

IUPAC[(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C=C(c2ccccc2)[C@@H](CCOCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C32H30N2O2/c35-32(29-19-11-4-12-20-29)34-24-30(28-17-9-3-10-18-28)31(33(34)23-26-13-5-1-6-14-26)21-22-36-25-27-15-7-2-8-16-27/h1-20,24,31H,21-23,25H2/t31-/m1/s1
InChIKeyYAYVGFWXJFDBFF-WJOKGBTCSA-N
MW474.60 g/mol
LogP6.58
Rot. Bonds9

About [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone

[(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone (PubChem CID 135061540) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone
PubChem CID135061540
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Name[(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C=C(c2ccccc2)[C@@H](CCOCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C32H30N2O2/c35-32(29-19-11-4-12-20-29)34-24-30(28-17-9-3-10-18-28)31(33(34)23-26-13-5-1-6-14-26)21-22-36-25-27-15-7-2-8-16-27/h1-20,24,31H,21-23,25H2/t31-/m1/s1
InChIKeyYAYVGFWXJFDBFF-WJOKGBTCSA-N
XLogP6.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone (CID 135061540) is [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1C=C(c2ccccc2)[C@@H](CCOCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is YAYVGFWXJFDBFF-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H30N2O2/c35-32(29-19-11-4-12-20-29)34-24-30(28-17-9-3-10-18-28)31(33(34)23-26-13-5-1-6-14-26)21-22-36-25-27-15-7-2-8-16-27/h1-20,24,31H,21-23,25H2/t31-/m1/s1.
What are the key properties of [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone?
[(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 474.60 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-benzyl-4-phenyl-3-(2-phenylmethoxyethyl)-3H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 135061540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).