N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide

C25H20ClN5O3 — CID 66720112

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H20ClN5O3/c26-18-10-8-17(9-11-18)20-12-14-31(30-20)24-19(7-4-13-28-24)25(34)29-21(22(32)23(27)33)15-16-5-2-1-3-6-16/h1-14,21H,15H2,(H2,27,33)(H,29,34)
InChIKeyIJUGBTWTSVLPEO-UHFFFAOYSA-N
MW473.92 g/mol
LogP2.98
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66720112) has the molecular formula C25H20ClN5O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID66720112
Molecular FormulaC25H20ClN5O3
Molecular Weight473.92 g/mol
Exact Mass473.13
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H20ClN5O3/c26-18-10-8-17(9-11-18)20-12-14-31(30-20)24-19(7-4-13-28-24)25(34)29-21(22(32)23(27)33)15-16-5-2-1-3-6-16/h1-14,21H,15H2,(H2,27,33)(H,29,34)
InChIKeyIJUGBTWTSVLPEO-UHFFFAOYSA-N
XLogP2.98
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 52.98
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-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 66720112) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is IJUGBTWTSVLPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3/c26-18-10-8-17(9-11-18)20-12-14-31(30-20)24-19(7-4-13-28-24)25(34)29-21(22(32)23(27)33)15-16-5-2-1-3-6-16/h1-14,21H,15H2,(H2,27,33)(H,29,34).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 473.92 g/mol, XLogP of 2.98, 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-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66720112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).