N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole

C49H40Cl3N21O7 — CID 162138235

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole (PubChem CID 162138235) has the molecular formula C49H40Cl3N21O7 and a molecular weight of 1141.36 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole
• PubChem CID: 162138235
• Molecular Formula: C49H40Cl3N21O7
• Molecular Weight: 1141.36 g/mol
• Exact Mass: 1139.25
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole
• SMILES: C1=CCN=C1.Clc1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1c(Cl)cnn1-c1ncccn1.O=C(O)c1c(Cl)cnn1-c1ncccn1.O=C(O)c1ccnn1-c1ncccn1.c1cnc(-n2cccn2)nc1
• InChI: InChI=1S/C18H15ClN6O3.C8H5ClN4O2.C8H6N4O2.C7H6N4.C4H3ClN2.C4H5N/c19-12-10-23-25(18-21-7-4-8-22-18)14(12)17(28)24-13(15(26)16(20)27)9-11-5-2-1-3-6-11;9-5-4-12-13(6(5)7(14)15)8-10-2-1-3-11-8;13-7(14)6-2-5-11-12(6)8-9-3-1-4-10-8;1-3-8-7(9-4-1)11-6-2-5-10-11;5-4-6-2-1-3-7-4;1-2-4-5-3-1/h1-8,10,13H,9H2,(H2,20,27)(H,24,28);1-4H,(H,14,15);1-5H,(H,13,14);1-6H;1-3H;1-3H,4H2
• InChIKey: ZJOOFCLOGBBQEG-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 376.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.36
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole (CID 162138235) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole is C1=CCN=C1.Clc1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1c(Cl)cnn1-c1ncccn1.O=C(O)c1c(Cl)cnn1-c1ncccn1.O=C(O)c1ccnn1-c1ncccn1.c1cnc(-n2cccn2)nc1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole?

The InChIKey is ZJOOFCLOGBBQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3.C8H5ClN4O2.C8H6N4O2.C7H6N4.C4H3ClN2.C4H5N/c19-12-10-23-25(18-21-7-4-8-22-18)14(12)17(28)24-13(15(26)16(20)27)9-11-5-2-1-3-6-11;9-5-4-12-13(6(5)7(14)15)8-10-2-1-3-11-8;13-7(14)6-2-5-11-12(6)8-9-3-1-4-10-8;1-3-8-7(9-4-1)11-6-2-5-10-11;5-4-6-2-1-3-7-4;1-2-4-5-3-1/h1-8,10,13H,9H2,(H2,20,27)(H,24,28);1-4H,(H,14,15);1-5H,(H,13,14);1-6H;1-3H;1-3H,4H2.

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole has a molecular weight of 1141.36 g/mol, XLogP of 4.50, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;2-chloropyrimidine;4-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;2-pyrazol-1-ylpyrimidine;2-pyrimidin-2-ylpyrazole-3-carboxylic acid;2H-pyrrole is sourced from PubChem (CID 162138235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).