N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C27H22ClN7O2 — CID 90256963

About N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide

N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 90256963) has the molecular formula C27H22ClN7O2 and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 90256963
• Molecular Formula: C27H22ClN7O2
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.15
• IUPAC Name: N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(-c3nc(-c4cccnc4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C
• InChI: InChI=1S/C27H22ClN7O2/c1-16-23(27(37)35(34(16)2)21-7-3-6-19(28)13-21)26(36)32-20-10-8-17(9-11-20)24-25(29)31-15-22(33-24)18-5-4-12-30-14-18/h3-15H,1-2H3,(H2,29,31)(H,32,36)
• InChIKey: SDVCGRGSBXEWIJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 90256963) is N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

What is the SMILES notation for N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The canonical SMILES for N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nc(-c4cccnc4)cnc3N)cc2)c(=O)n(-c2cccc(Cl)c2)n1C.

What is the InChIKey of N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The InChIKey is SDVCGRGSBXEWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O2/c1-16-23(27(37)35(34(16)2)21-7-3-6-19(28)13-21)26(36)32-20-10-8-17(9-11-20)24-25(29)31-15-22(33-24)18-5-4-12-30-14-18/h3-15H,1-2H3,(H2,29,31)(H,32,36).

What are the key properties of N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 511.97 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 90256963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).