2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid

C16H11ClF3N3O8 — CID 70375121

IUPAC2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)C(C)(C(=O)O)C(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C16H11ClF3N3O8/c1-15(13(25)26,14(27)28)11(24)7-5-6(3-4-8(7)23(29)30)31-12-9(17)10(16(18,19)20)22(2)21-12/h3-5H,1-2H3,(H,25,26)(H,27,28)
InChIKeyIZHJVRBOSZLLGL-UHFFFAOYSA-N
MW465.72 g/mol
LogP3.15
Rot. Bonds7

About 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid

2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid (PubChem CID 70375121) has the molecular formula C16H11ClF3N3O8 and a molecular weight of 465.72 g/mol. Its IUPAC name is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid
PubChem CID70375121
Molecular FormulaC16H11ClF3N3O8
Molecular Weight465.72 g/mol
Exact Mass465.02
IUPAC Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)C(C)(C(=O)O)C(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C16H11ClF3N3O8/c1-15(13(25)26,14(27)28)11(24)7-5-6(3-4-8(7)23(29)30)31-12-9(17)10(16(18,19)20)22(2)21-12/h3-5H,1-2H3,(H,25,26)(H,27,28)
InChIKeyIZHJVRBOSZLLGL-UHFFFAOYSA-N
XLogP3.15
TPSA161.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.72
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid (CID 70375121) is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)C(C)(C(=O)O)C(=O)O)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid?
The InChIKey is IZHJVRBOSZLLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O8/c1-15(13(25)26,14(27)28)11(24)7-5-6(3-4-8(7)23(29)30)31-12-9(17)10(16(18,19)20)22(2)21-12/h3-5H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid?
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid has a molecular weight of 465.72 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid is sourced from PubChem (CID 70375121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).