1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid

C32H28Cl2N8O3 — CID 157323067

About 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid

1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid (PubChem CID 157323067) has the molecular formula C32H28Cl2N8O3 and a molecular weight of 643.54 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid.

Molecular Properties

• Compound Name: 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid
• PubChem CID: 157323067
• Molecular Formula: C32H28Cl2N8O3
• Molecular Weight: 643.54 g/mol
• Exact Mass: 642.17
• IUPAC Name: 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid
• SMILES: Nc1ccn(-c2ccnc(Cl)c2)n1.O=C(Cc1ccccc1)Nc1ccn(-c2ccnc(Cl)c2)n1.O=C(O)Cc1ccccc1
• InChI: InChI=1S/C16H13ClN4O.C8H7ClN4.C8H8O2/c17-14-11-13(6-8-18-14)21-9-7-15(20-21)19-16(22)10-12-4-2-1-3-5-12;9-7-5-6(1-3-11-7)13-4-2-8(10)12-13;9-8(10)6-7-4-2-1-3-5-7/h1-9,11H,10H2,(H,19,20,22);1-5H,(H2,10,12);1-5H,6H2,(H,9,10)
• InChIKey: BEJYTFRGTCDVAI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 153.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.54
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid?

The IUPAC name of 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid (CID 157323067) is 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid.

What is the SMILES notation for 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid?

The canonical SMILES for 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid is Nc1ccn(-c2ccnc(Cl)c2)n1.O=C(Cc1ccccc1)Nc1ccn(-c2ccnc(Cl)c2)n1.O=C(O)Cc1ccccc1.

What is the InChIKey of 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid?

The InChIKey is BEJYTFRGTCDVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O.C8H7ClN4.C8H8O2/c17-14-11-13(6-8-18-14)21-9-7-15(20-21)19-16(22)10-12-4-2-1-3-5-12;9-7-5-6(1-3-11-7)13-4-2-8(10)12-13;9-8(10)6-7-4-2-1-3-5-7/h1-9,11H,10H2,(H,19,20,22);1-5H,(H2,10,12);1-5H,6H2,(H,9,10).

What are the key properties of 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid?

1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid has a molecular weight of 643.54 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-chloro-4-pyridinyl)pyrazol-3-yl]-2-phenylacetamide;2-phenylacetic acid is sourced from PubChem (CID 157323067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).