2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid

C19H14F3N3O7 — CID 19932391

IUPAC2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(Oc3ccccc3OCC(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O7/c1-24-16(19(20,21)22)9-17(23-24)31-11-6-7-12(25(28)29)15(8-11)32-14-5-3-2-4-13(14)30-10-18(26)27/h2-9H,10H2,1H3,(H,26,27)
InChIKeyRODQBMIJEDOESI-UHFFFAOYSA-N
MW453.33 g/mol
LogP4.40
Rot. Bonds8

About 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid

2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid (PubChem CID 19932391) has the molecular formula C19H14F3N3O7 and a molecular weight of 453.33 g/mol. Its IUPAC name is 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid
PubChem CID19932391
Molecular FormulaC19H14F3N3O7
Molecular Weight453.33 g/mol
Exact Mass453.08
IUPAC Name2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(Oc3ccccc3OCC(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O7/c1-24-16(19(20,21)22)9-17(23-24)31-11-6-7-12(25(28)29)15(8-11)32-14-5-3-2-4-13(14)30-10-18(26)27/h2-9H,10H2,1H3,(H,26,27)
InChIKeyRODQBMIJEDOESI-UHFFFAOYSA-N
XLogP4.40
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid (CID 19932391) is 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(Oc3ccccc3OCC(=O)O)c2)cc1C(F)(F)F.
What is the InChIKey of 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid?
The InChIKey is RODQBMIJEDOESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O7/c1-24-16(19(20,21)22)9-17(23-24)31-11-6-7-12(25(28)29)15(8-11)32-14-5-3-2-4-13(14)30-10-18(26)27/h2-9H,10H2,1H3,(H,26,27).
What are the key properties of 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid?
2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid has a molecular weight of 453.33 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid is sourced from PubChem (CID 19932391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).