5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide

C27H19Cl2N7O2 — CID 126963050

About 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide

5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 126963050) has the molecular formula C27H19Cl2N7O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 126963050
• Molecular Formula: C27H19Cl2N7O2
• Molecular Weight: 544.40 g/mol
• Exact Mass: 543.10
• IUPAC Name: 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide
• SMILES: O=C(NCc1ccncn1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C27H19Cl2N7O2/c28-21-13-22(29)20(12-19(21)23-8-4-5-10-31-23)26(37)34-25-14-24(35-36(25)18-6-2-1-3-7-18)27(38)32-15-17-9-11-30-16-33-17/h1-14,16H,15H2,(H,32,38)(H,34,37)
• InChIKey: HQHWDIYYUZRMGH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.40
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide (CID 126963050) is 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide is O=C(NCc1ccncn1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is HQHWDIYYUZRMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N7O2/c28-21-13-22(29)20(12-19(21)23-8-4-5-10-31-23)26(37)34-25-14-24(35-36(25)18-6-2-1-3-7-18)27(38)32-15-17-9-11-30-16-33-17/h1-14,16H,15H2,(H,32,38)(H,34,37).

What are the key properties of 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide?

5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 544.40 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 126963050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).