6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid

C20H10ClF3N6O3 — CID 154064359

About 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid

6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid (PubChem CID 154064359) has the molecular formula C20H10ClF3N6O3 and a molecular weight of 474.79 g/mol. Its IUPAC name is 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid
• PubChem CID: 154064359
• Molecular Formula: C20H10ClF3N6O3
• Molecular Weight: 474.79 g/mol
• Exact Mass: 474.05
• IUPAC Name: 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid
• SMILES: C#Cc1cc2cn[nH]c2c(C(=O)O)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H10ClF3N6O3/c1-2-9-6-10-8-26-28-16(10)14(19(32)33)15(9)27-18(31)12-7-13(20(22,23)24)29-30(12)17-11(21)4-3-5-25-17/h1,3-8H,(H,26,28)(H,27,31)(H,32,33)
• InChIKey: JQPAQCYQFQCIID-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.79
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid?

The IUPAC name of 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid (CID 154064359) is 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid.

What is the SMILES notation for 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid?

The canonical SMILES for 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid is C#Cc1cc2cn[nH]c2c(C(=O)O)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid?

The InChIKey is JQPAQCYQFQCIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF3N6O3/c1-2-9-6-10-8-26-28-16(10)14(19(32)33)15(9)27-18(31)12-7-13(20(22,23)24)29-30(12)17-11(21)4-3-5-25-17/h1,3-8H,(H,26,28)(H,27,31)(H,32,33).

What are the key properties of 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid?

6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid has a molecular weight of 474.79 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-ethynyl-1H-indazole-7-carboxylic acid is sourced from PubChem (CID 154064359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).