4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid

C17H19ClF3N3O3 — CID 155797848

About 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid

4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 155797848) has the molecular formula C17H19ClF3N3O3 and a molecular weight of 405.80 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid
• PubChem CID: 155797848
• Molecular Formula: C17H19ClF3N3O3
• Molecular Weight: 405.80 g/mol
• Exact Mass: 405.11
• IUPAC Name: 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid
• SMILES: CCn1nc(C(=O)O)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C17H19ClF3N3O3/c1-5-24-14(12(18)13(23-24)15(25)26)10-8-22-9(6-11(10)27-4)7-16(2,3)17(19,20)21/h6,8H,5,7H2,1-4H3,(H,25,26)
• InChIKey: WUCOHQMFMCIFQM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.80
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid?

The IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid (CID 155797848) is 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC.

What is the InChIKey of 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid?

The InChIKey is WUCOHQMFMCIFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O3/c1-5-24-14(12(18)13(23-24)15(25)26)10-8-22-9(6-11(10)27-4)7-16(2,3)17(19,20)21/h6,8H,5,7H2,1-4H3,(H,25,26).

What are the key properties of 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid?

4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 405.80 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 155797848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).