2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C18H13ClF3N3O4 — CID 90205315

IUPAC2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O4/c19-13-2-1-12(14(8-13)29-10-18(20,21)22)9-28-16-4-6-24-25(16)15-7-11(17(26)27)3-5-23-15/h1-8H,9-10H2,(H,26,27)
InChIKeyIVOFHPAJLLZMRL-UHFFFAOYSA-N
MW427.77 g/mol
LogP4.14
Rot. Bonds7

About 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 90205315) has the molecular formula C18H13ClF3N3O4 and a molecular weight of 427.77 g/mol. Its IUPAC name is 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID90205315
Molecular FormulaC18H13ClF3N3O4
Molecular Weight427.77 g/mol
Exact Mass427.05
IUPAC Name2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O4/c19-13-2-1-12(14(8-13)29-10-18(20,21)22)9-28-16-4-6-24-25(16)15-7-11(17(26)27)3-5-23-15/h1-8H,9-10H2,(H,26,27)
InChIKeyIVOFHPAJLLZMRL-UHFFFAOYSA-N
XLogP4.14
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.77
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 90205315) is 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC(F)(F)F)c1.
What is the InChIKey of 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is IVOFHPAJLLZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O4/c19-13-2-1-12(14(8-13)29-10-18(20,21)22)9-28-16-4-6-24-25(16)15-7-11(17(26)27)3-5-23-15/h1-8H,9-10H2,(H,26,27).
What are the key properties of 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 427.77 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90205315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).