5-benzyl-3-phenyl-1H-pyrazole

C48H42N6 — CID 139090023

IUPAC5-benzyl-3-phenyl-1H-pyrazole
SMILESc1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1.c1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1.c1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/3C16H14N2/c3*1-3-7-13(8-4-1)11-15-12-16(18-17-15)14-9-5-2-6-10-14/h3*1-10,12H,11H2,(H,17,18)
InChIKeyWGLXLLQVRBRCAJ-UHFFFAOYSA-N
MW702.91 g/mol
LogP11.00
Rot. Bonds9

About 5-benzyl-3-phenyl-1H-pyrazole

5-benzyl-3-phenyl-1H-pyrazole (PubChem CID 139090023) has the molecular formula C48H42N6 and a molecular weight of 702.91 g/mol. Its IUPAC name is 5-benzyl-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-benzyl-3-phenyl-1H-pyrazole
PubChem CID139090023
Molecular FormulaC48H42N6
Molecular Weight702.91 g/mol
Exact Mass702.35
IUPAC Name5-benzyl-3-phenyl-1H-pyrazole
SMILESc1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1.c1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1.c1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/3C16H14N2/c3*1-3-7-13(8-4-1)11-15-12-16(18-17-15)14-9-5-2-6-10-14/h3*1-10,12H,11H2,(H,17,18)
InChIKeyWGLXLLQVRBRCAJ-UHFFFAOYSA-N
XLogP11.00
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-phenyl-1H-pyrazole?
The IUPAC name of 5-benzyl-3-phenyl-1H-pyrazole (CID 139090023) is 5-benzyl-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-benzyl-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-benzyl-3-phenyl-1H-pyrazole is c1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1.c1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1.c1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 5-benzyl-3-phenyl-1H-pyrazole?
The InChIKey is WGLXLLQVRBRCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14N2/c3*1-3-7-13(8-4-1)11-15-12-16(18-17-15)14-9-5-2-6-10-14/h3*1-10,12H,11H2,(H,17,18).
What are the key properties of 5-benzyl-3-phenyl-1H-pyrazole?
5-benzyl-3-phenyl-1H-pyrazole has a molecular weight of 702.91 g/mol, XLogP of 11.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-phenyl-1H-pyrazole is sourced from PubChem (CID 139090023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).