N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide

C23H25N5O3 — CID 66720071

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)c1ccn(-c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n1
InChIInChI=1S/C23H25N5O3/c1-23(2,3)18-11-13-28(27-18)21-16(10-7-12-25-21)22(31)26-17(19(29)20(24)30)14-15-8-5-4-6-9-15/h4-13,17H,14H2,1-3H3,(H2,24,30)(H,26,31)
InChIKeyIERHJSFBSWWYBA-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.96
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 66720071) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID66720071
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCC(C)(C)c1ccn(-c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n1
InChIInChI=1S/C23H25N5O3/c1-23(2,3)18-11-13-28(27-18)21-16(10-7-12-25-21)22(31)26-17(19(29)20(24)30)14-15-8-5-4-6-9-15/h4-13,17H,14H2,1-3H3,(H2,24,30)(H,26,31)
InChIKeyIERHJSFBSWWYBA-UHFFFAOYSA-N
XLogP1.96
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-tert-butylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide (CID 66720071) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide is CC(C)(C)c1ccn(-c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is IERHJSFBSWWYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-23(2,3)18-11-13-28(27-18)21-16(10-7-12-25-21)22(31)26-17(19(29)20(24)30)14-15-8-5-4-6-9-15/h4-13,17H,14H2,1-3H3,(H2,24,30)(H,26,31).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 66720071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).