[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid

C25H26BrClN6O3 — CID 122526119

About [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid

[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid (PubChem CID 122526119) has the molecular formula C25H26BrClN6O3 and a molecular weight of 573.88 g/mol. Its IUPAC name is [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid.

Molecular Properties

• Compound Name: [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid
• PubChem CID: 122526119
• Molecular Formula: C25H26BrClN6O3
• Molecular Weight: 573.88 g/mol
• Exact Mass: 572.09
• IUPAC Name: [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid
• SMILES: CCCCCCCN(C(=O)O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H26BrClN6O3/c1-3-4-5-6-7-11-32(25(35)36)19-13-17(15-28)12-16(2)22(19)30-24(34)20-14-21(26)31-33(20)23-18(27)9-8-10-29-23/h8-10,12-14H,3-7,11H2,1-2H3,(H,30,34)(H,35,36)
• InChIKey: AOJBWORGBBVUPE-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.88
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid?

The IUPAC name of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid (CID 122526119) is [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid.

What is the SMILES notation for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid?

The canonical SMILES for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid is CCCCCCCN(C(=O)O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid?

The InChIKey is AOJBWORGBBVUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN6O3/c1-3-4-5-6-7-11-32(25(35)36)19-13-17(15-28)12-16(2)22(19)30-24(34)20-14-21(26)31-33(20)23-18(27)9-8-10-29-23/h8-10,12-14H,3-7,11H2,1-2H3,(H,30,34)(H,35,36).

What are the key properties of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid?

[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid has a molecular weight of 573.88 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid is sourced from PubChem (CID 122526119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).