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

C15H9ClF3N3O9 — CID 70375278

IUPAC2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)OC(C(=O)O)C(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H9ClF3N3O9/c1-21-10(15(17,18)19)8(16)11(20-21)30-5-2-3-7(22(28)29)6(4-5)14(27)31-9(12(23)24)13(25)26/h2-4,9H,1H3,(H,23,24)(H,25,26)
InChIKeyONBAAIZUUVIGFF-UHFFFAOYSA-N
MW467.70 g/mol
LogP2.49
Rot. Bonds7

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

2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid (PubChem CID 70375278) has the molecular formula C15H9ClF3N3O9 and a molecular weight of 467.70 g/mol. Its IUPAC name is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid.

Molecular Properties

Compound Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid
PubChem CID70375278
Molecular FormulaC15H9ClF3N3O9
Molecular Weight467.70 g/mol
Exact Mass467.00
IUPAC Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)OC(C(=O)O)C(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H9ClF3N3O9/c1-21-10(15(17,18)19)8(16)11(20-21)30-5-2-3-7(22(28)29)6(4-5)14(27)31-9(12(23)24)13(25)26/h2-4,9H,1H3,(H,23,24)(H,25,26)
InChIKeyONBAAIZUUVIGFF-UHFFFAOYSA-N
XLogP2.49
TPSA171.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]oxypropanedioic acid?
The IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid (CID 70375278) is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid.
What is the SMILES notation for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid?
The canonical SMILES for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)OC(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]oxypropanedioic acid?
The InChIKey is ONBAAIZUUVIGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O9/c1-21-10(15(17,18)19)8(16)11(20-21)30-5-2-3-7(22(28)29)6(4-5)14(27)31-9(12(23)24)13(25)26/h2-4,9H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid?
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid has a molecular weight of 467.70 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]oxypropanedioic acid is sourced from PubChem (CID 70375278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).