2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid

C22H21ClF3N3O5 — CID 135205695

IUPAC2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(CC(F)(F)F)c2)cc1=O
InChIInChI=1S/C22H21ClF3N3O5/c1-33-6-5-18(21(31)32)29-11-19(34-2)17(8-20(29)30)16-7-14(23)3-4-15(16)13-9-27-28(10-13)12-22(24,25)26/h3-4,7-11,18H,5-6,12H2,1-2H3,(H,31,32)
InChIKeyZTZOXHOTJPHZDG-UHFFFAOYSA-N
MW499.87 g/mol
LogP4.27
Rot. Bonds9

About 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid

2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid (PubChem CID 135205695) has the molecular formula C22H21ClF3N3O5 and a molecular weight of 499.87 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
PubChem CID135205695
Molecular FormulaC22H21ClF3N3O5
Molecular Weight499.87 g/mol
Exact Mass499.11
IUPAC Name2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(CC(F)(F)F)c2)cc1=O
InChIInChI=1S/C22H21ClF3N3O5/c1-33-6-5-18(21(31)32)29-11-19(34-2)17(8-20(29)30)16-7-14(23)3-4-15(16)13-9-27-28(10-13)12-22(24,25)26/h3-4,7-11,18H,5-6,12H2,1-2H3,(H,31,32)
InChIKeyZTZOXHOTJPHZDG-UHFFFAOYSA-N
XLogP4.27
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The IUPAC name of 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid (CID 135205695) is 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The canonical SMILES for 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid is COCCC(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(CC(F)(F)F)c2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The InChIKey is ZTZOXHOTJPHZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O5/c1-33-6-5-18(21(31)32)29-11-19(34-2)17(8-20(29)30)16-7-14(23)3-4-15(16)13-9-27-28(10-13)12-22(24,25)26/h3-4,7-11,18H,5-6,12H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid has a molecular weight of 499.87 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid is sourced from PubChem (CID 135205695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).