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

C25H21N3O3 — CID 134157041

IUPAC5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1-c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3/c26-24-22(25(30)31)16-27-28(24)20-13-11-17(12-14-20)15-21(18-7-3-1-4-8-18)23(29)19-9-5-2-6-10-19/h1-14,16,21H,15,26H2,(H,30,31)
InChIKeyWXFLZUANVOFOCF-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.36
Rot. Bonds7

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

5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 134157041) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID134157041
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1-c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3/c26-24-22(25(30)31)16-27-28(24)20-13-11-17(12-14-20)15-21(18-7-3-1-4-8-18)23(29)19-9-5-2-6-10-19/h1-14,16,21H,15,26H2,(H,30,31)
InChIKeyWXFLZUANVOFOCF-UHFFFAOYSA-N
XLogP4.36
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid (CID 134157041) is 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid is Nc1c(C(=O)O)cnn1-c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is WXFLZUANVOFOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c26-24-22(25(30)31)16-27-28(24)20-13-11-17(12-14-20)15-21(18-7-3-1-4-8-18)23(29)19-9-5-2-6-10-19/h1-14,16,21H,15,26H2,(H,30,31).
What are the key properties of 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid?
5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-(3-oxo-2,3-diphenylpropyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 134157041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).