2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone

C31H24N2O2 — CID 165084092

IUPAC2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone
SMILESO=C(Cc1ccc(-c2cc(-c3ccc(CC(=O)c4ccccc4)cc3)[nH]n2)cc1)c1ccccc1
InChIInChI=1S/C31H24N2O2/c34-30(26-7-3-1-4-8-26)19-22-11-15-24(16-12-22)28-21-29(33-32-28)25-17-13-23(14-18-25)20-31(35)27-9-5-2-6-10-27/h1-18,21H,19-20H2,(H,32,33)
InChIKeyRVZXBSHMFAEZBW-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.59
Rot. Bonds8

About 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone

2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone (PubChem CID 165084092) has the molecular formula C31H24N2O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone
PubChem CID165084092
Molecular FormulaC31H24N2O2
Molecular Weight456.55 g/mol
Exact Mass456.18
IUPAC Name2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone
SMILESO=C(Cc1ccc(-c2cc(-c3ccc(CC(=O)c4ccccc4)cc3)[nH]n2)cc1)c1ccccc1
InChIInChI=1S/C31H24N2O2/c34-30(26-7-3-1-4-8-26)19-22-11-15-24(16-12-22)28-21-29(33-32-28)25-17-13-23(14-18-25)20-31(35)27-9-5-2-6-10-27/h1-18,21H,19-20H2,(H,32,33)
InChIKeyRVZXBSHMFAEZBW-UHFFFAOYSA-N
XLogP6.59
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone?
The IUPAC name of 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone (CID 165084092) is 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone?
The canonical SMILES for 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone is O=C(Cc1ccc(-c2cc(-c3ccc(CC(=O)c4ccccc4)cc3)[nH]n2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone?
The InChIKey is RVZXBSHMFAEZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2/c34-30(26-7-3-1-4-8-26)19-22-11-15-24(16-12-22)28-21-29(33-32-28)25-17-13-23(14-18-25)20-31(35)27-9-5-2-6-10-27/h1-18,21H,19-20H2,(H,32,33).
What are the key properties of 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone?
2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone has a molecular weight of 456.55 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-phenacylphenyl)-1H-pyrazol-5-yl]phenyl]-1-phenylethanone is sourced from PubChem (CID 165084092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).