4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid

C17H18ClF5N4O3 — CID 175085731

About 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid

4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid (PubChem CID 175085731) has the molecular formula C17H18ClF5N4O3 and a molecular weight of 456.80 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
• PubChem CID: 175085731
• Molecular Formula: C17H18ClF5N4O3
• Molecular Weight: 456.80 g/mol
• Exact Mass: 456.10
• IUPAC Name: 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
• SMILES: CCn1nc(C(=O)O)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C17H18ClF5N4O3/c1-4-27-13(11(18)12(26-27)14(28)29)8-6-24-10(5-9(8)30-15(19)20)25-16(2,3)7-17(21,22)23/h5-6,15H,4,7H2,1-3H3,(H,24,25)(H,28,29)
• InChIKey: LCLGTOIOKKWDDA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.80
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid (CID 175085731) is 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid.

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

The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Cl)c1-c1cnc(NC(C)(C)CC(F)(F)F)cc1OC(F)F.

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

The InChIKey is LCLGTOIOKKWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF5N4O3/c1-4-27-13(11(18)12(26-27)14(28)29)8-6-24-10(5-9(8)30-15(19)20)25-16(2,3)7-17(21,22)23/h5-6,15H,4,7H2,1-3H3,(H,24,25)(H,28,29).

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

4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 456.80 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 175085731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).