(2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid

C15H12ClF4N3O5 — CID 23514951

IUPAC(2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid
SMILESC[C@H](COc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H12ClF4N3O5/c1-6(14(24)25)5-28-10-4-8(17)7(3-9(10)23(26)27)12-11(16)13(15(18,19)20)22(2)21-12/h3-4,6H,5H2,1-2H3,(H,24,25)/t6-/m1/s1
InChIKeyFJZYIXPCYPILPP-ZCFIWIBFSA-N
MW425.72 g/mol
LogP3.91
Rot. Bonds6

About (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid

(2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid (PubChem CID 23514951) has the molecular formula C15H12ClF4N3O5 and a molecular weight of 425.72 g/mol. Its IUPAC name is (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid
PubChem CID23514951
Molecular FormulaC15H12ClF4N3O5
Molecular Weight425.72 g/mol
Exact Mass425.04
IUPAC Name(2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid
SMILESC[C@H](COc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H12ClF4N3O5/c1-6(14(24)25)5-28-10-4-8(17)7(3-9(10)23(26)27)12-11(16)13(15(18,19)20)22(2)21-12/h3-4,6H,5H2,1-2H3,(H,24,25)/t6-/m1/s1
InChIKeyFJZYIXPCYPILPP-ZCFIWIBFSA-N
XLogP3.91
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.72
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278574
(4-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-fluoro-2-nitrophenoxy)acetic acid, butyl ester
CID 15278575
2-[4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid
CID 19436754
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetic acid
CID 19436757
[4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenyl] acetate
CID 67627155
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
CID 67872221
2-[4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid
CID 69916495
(2R)-2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]butanoic acid
CID 69916500
Methyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]propanoate
CID 70180540
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
CID 70180895
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 70180913
2-[4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]butanoic acid
CID 77743006

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid (CID 23514951) is (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid is C[C@H](COc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid?
The InChIKey is FJZYIXPCYPILPP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C15H12ClF4N3O5/c1-6(14(24)25)5-28-10-4-8(17)7(3-9(10)23(26)27)12-11(16)13(15(18,19)20)22(2)21-12/h3-4,6H,5H2,1-2H3,(H,24,25)/t6-/m1/s1.
What are the key properties of (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid?
(2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid has a molecular weight of 425.72 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 23514951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).