N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide

C26H22N4O3 — CID 66720066

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C26H22N4O3/c27-25(32)24(31)22(17-18-9-3-1-4-10-18)28-26(33)20-13-7-8-14-23(20)30-16-15-21(29-30)19-11-5-2-6-12-19/h1-16,22H,17H2,(H2,27,32)(H,28,33)
InChIKeySAVDSJMRFHZDPY-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.93
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide (PubChem CID 66720066) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide
PubChem CID66720066
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C26H22N4O3/c27-25(32)24(31)22(17-18-9-3-1-4-10-18)28-26(33)20-13-7-8-14-23(20)30-16-15-21(29-30)19-11-5-2-6-12-19/h1-16,22H,17H2,(H2,27,32)(H,28,33)
InChIKeySAVDSJMRFHZDPY-UHFFFAOYSA-N
XLogP2.93
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide (CID 66720066) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide?
The InChIKey is SAVDSJMRFHZDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-25(32)24(31)22(17-18-9-3-1-4-10-18)28-26(33)20-13-7-8-14-23(20)30-16-15-21(29-30)19-11-5-2-6-12-19/h1-16,22H,17H2,(H2,27,32)(H,28,33).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide has a molecular weight of 438.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)benzamide is sourced from PubChem (CID 66720066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).