N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C28H27N5O4 — CID 53257219

IUPACN-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCCCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C28H27N5O4/c1-2-18-37-32-28(36)25(34)24(19-20-10-5-3-6-11-20)30-27(35)22-14-9-16-29-26(22)33-17-15-23(31-33)21-12-7-4-8-13-21/h3-17,24H,2,18-19H2,1H3,(H,30,35)(H,32,36)
InChIKeyDAWIAQHIVXDGJS-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.30
Rot. Bonds11

About N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 53257219) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID53257219
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC NameN-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCCCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C28H27N5O4/c1-2-18-37-32-28(36)25(34)24(19-20-10-5-3-6-11-20)30-27(35)22-14-9-16-29-26(22)33-17-15-23(31-33)21-12-7-4-8-13-21/h3-17,24H,2,18-19H2,1H3,(H,30,35)(H,32,36)
InChIKeyDAWIAQHIVXDGJS-UHFFFAOYSA-N
XLogP3.30
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 53257219) is N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is CCCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is DAWIAQHIVXDGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-2-18-37-32-28(36)25(34)24(19-20-10-5-3-6-11-20)30-27(35)22-14-9-16-29-26(22)33-17-15-23(31-33)21-12-7-4-8-13-21/h3-17,24H,2,18-19H2,1H3,(H,30,35)(H,32,36).
What are the key properties of N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dioxo-1-phenyl-4-(propoxyamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 53257219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).