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

C25H27N5O3 — CID 66720064

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(C2CCCCC2)n1
InChIInChI=1S/C25H27N5O3/c26-23(32)22(31)21(16-17-8-3-1-4-9-17)28-25(33)19-12-7-14-27-24(19)30-15-13-20(29-30)18-10-5-2-6-11-18/h1,3-4,7-9,12-15,18,21H,2,5-6,10-11,16H2,(H2,26,32)(H,28,33)
InChIKeyHEFPUCSICREODM-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.71
Rot. Bonds8

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 66720064) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID66720064
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(C2CCCCC2)n1
InChIInChI=1S/C25H27N5O3/c26-23(32)22(31)21(16-17-8-3-1-4-9-17)28-25(33)19-12-7-14-27-24(19)30-15-13-20(29-30)18-10-5-2-6-11-18/h1,3-4,7-9,12-15,18,21H,2,5-6,10-11,16H2,(H2,26,32)(H,28,33)
InChIKeyHEFPUCSICREODM-UHFFFAOYSA-N
XLogP2.71
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.71
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-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide (CID 66720064) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(C2CCCCC2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is HEFPUCSICREODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c26-23(32)22(31)21(16-17-8-3-1-4-9-17)28-25(33)19-12-7-14-27-24(19)30-15-13-20(29-30)18-10-5-2-6-11-18/h1,3-4,7-9,12-15,18,21H,2,5-6,10-11,16H2,(H2,26,32)(H,28,33).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.71, 8 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-cyclohexylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 66720064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).