4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid

C17H17ClF5N3O2 — CID 146285871

About 4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid

4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid (PubChem CID 146285871) has the molecular formula C17H17ClF5N3O2 and a molecular weight of 425.79 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
• PubChem CID: 146285871
• Molecular Formula: C17H17ClF5N3O2
• Molecular Weight: 425.79 g/mol
• Exact Mass: 425.09
• IUPAC Name: 4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
• SMILES: CCn1nc(C(=O)O)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1C(F)F
• InChI: InChI=1S/C17H17ClF5N3O2/c1-4-26-13(11(18)12(25-26)15(27)28)10-7-24-8(5-9(10)14(19)20)6-16(2,3)17(21,22)23/h5,7,14H,4,6H2,1-3H3,(H,27,28)
• InChIKey: KYEBVEZLFLGCIH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.79
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid (CID 146285871) is 4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid.

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

The canonical SMILES for 4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1C(F)F.

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

The InChIKey is KYEBVEZLFLGCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF5N3O2/c1-4-26-13(11(18)12(25-26)15(27)28)10-7-24-8(5-9(10)14(19)20)6-16(2,3)17(21,22)23/h5,7,14H,4,6H2,1-3H3,(H,27,28).

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

4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 425.79 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 146285871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).