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

C22H21ClF3N3O5 — CID 175522245

IUPAC2-[4-[5-chloro-2-[1-(1,2,2-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(C(F)C(F)F)c2)cc1=O
InChIInChI=1S/C22H21ClF3N3O5/c1-33-6-5-17(22(31)32)28-11-18(34-2)16(8-19(28)30)15-7-13(23)3-4-14(15)12-9-27-29(10-12)21(26)20(24)25/h3-4,7-11,17,20-21H,5-6H2,1-2H3,(H,31,32)
InChIKeyUZJWJOJUFLEXBF-UHFFFAOYSA-N
MW499.87 g/mol
LogP4.44
Rot. Bonds10

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

2-[4-[5-chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid (PubChem CID 175522245) has the molecular formula C22H21ClF3N3O5 and a molecular weight of 499.87 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
PubChem CID175522245
Molecular FormulaC22H21ClF3N3O5
Molecular Weight499.87 g/mol
Exact Mass499.11
IUPAC Name2-[4-[5-chloro-2-[1-(1,2,2-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(C(F)C(F)F)c2)cc1=O
InChIInChI=1S/C22H21ClF3N3O5/c1-33-6-5-17(22(31)32)28-11-18(34-2)16(8-19(28)30)15-7-13(23)3-4-14(15)12-9-27-29(10-12)21(26)20(24)25/h3-4,7-11,17,20-21H,5-6H2,1-2H3,(H,31,32)
InChIKeyUZJWJOJUFLEXBF-UHFFFAOYSA-N
XLogP4.44
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.87
LogP ≤ 54.44
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-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The IUPAC name of 2-[4-[5-chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid (CID 175522245) is 2-[4-[5-chloro-2-[1-(1,2,2-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-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The canonical SMILES for 2-[4-[5-chloro-2-[1-(1,2,2-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(C(F)C(F)F)c2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
The InChIKey is UZJWJOJUFLEXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O5/c1-33-6-5-17(22(31)32)28-11-18(34-2)16(8-19(28)30)15-7-13(23)3-4-14(15)12-9-27-29(10-12)21(26)20(24)25/h3-4,7-11,17,20-21H,5-6H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[5-chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid?
2-[4-[5-chloro-2-[1-(1,2,2-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 4.44, 10 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-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid is sourced from PubChem (CID 175522245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).