3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid

C25H20N2O3 — CID 70695935

IUPAC3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C25H20N2O3/c28-24(20-9-5-2-6-10-20)21(18-7-3-1-4-8-18)15-17-11-13-19(14-12-17)22-16-23(25(29)30)27-26-22/h1-14,16,21H,15H2,(H,26,27)(H,29,30)
InChIKeyGRVJTPPKWHGKGP-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.98
Rot. Bonds7

About 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 70695935) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID70695935
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C25H20N2O3/c28-24(20-9-5-2-6-10-20)21(18-7-3-1-4-8-18)15-17-11-13-19(14-12-17)22-16-23(25(29)30)27-26-22/h1-14,16,21H,15H2,(H,26,27)(H,29,30)
InChIKeyGRVJTPPKWHGKGP-UHFFFAOYSA-N
XLogP4.98
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 70695935) is 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n[nH]1.
What is the InChIKey of 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is GRVJTPPKWHGKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c28-24(20-9-5-2-6-10-20)21(18-7-3-1-4-8-18)15-17-11-13-19(14-12-17)22-16-23(25(29)30)27-26-22/h1-14,16,21H,15H2,(H,26,27)(H,29,30).
What are the key properties of 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 70695935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).