1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H18ClF3N4O4 — CID 68870036

About 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870036) has the molecular formula C30H18ClF3N4O4 and a molecular weight of 590.95 g/mol. Its IUPAC name is 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 68870036
• Molecular Formula: C30H18ClF3N4O4
• Molecular Weight: 590.95 g/mol
• Exact Mass: 590.10
• IUPAC Name: 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: N#Cc1ccc(Oc2ccc(COc3ccc(Cl)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1
• InChI: InChI=1S/C30H18ClF3N4O4/c31-20-8-13-26(41-17-19-6-11-22(12-7-19)42-21-9-4-18(15-35)5-10-21)23(14-20)25-2-1-3-27(37-25)38-28(30(32,33)34)24(16-36-38)29(39)40/h1-14,16H,17H2,(H,39,40)
• InChIKey: OGIGQIUIKLIRSU-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.95
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870036) is 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is N#Cc1ccc(Oc2ccc(COc3ccc(Cl)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1.

What is the InChIKey of 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is OGIGQIUIKLIRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF3N4O4/c31-20-8-13-26(41-17-19-6-11-22(12-7-19)42-21-9-4-18(15-35)5-10-21)23(14-20)25-2-1-3-27(37-25)38-28(30(32,33)34)24(16-36-38)29(39)40/h1-14,16H,17H2,(H,39,40).

What are the key properties of 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 590.95 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-chloro-2-[[4-(4-cyanophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).