[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate

C13H7F6N3O4 — CID 141337790

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate
SMILESCn1nc(C(F)(F)F)cc1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H7F6N3O4/c1-21-10(5-9(20-21)13(17,18)19)26-11(23)7-3-2-6(12(14,15)16)4-8(7)22(24)25/h2-5H,1H3
InChIKeyZTFQWDPUMRGOGA-UHFFFAOYSA-N
MW383.20 g/mol
LogP3.59
Rot. Bonds3

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate (PubChem CID 141337790) has the molecular formula C13H7F6N3O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate
PubChem CID141337790
Molecular FormulaC13H7F6N3O4
Molecular Weight383.20 g/mol
Exact Mass383.03
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate
SMILESCn1nc(C(F)(F)F)cc1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H7F6N3O4/c1-21-10(5-9(20-21)13(17,18)19)26-11(23)7-3-2-6(12(14,15)16)4-8(7)22(24)25/h2-5H,1H3
InChIKeyZTFQWDPUMRGOGA-UHFFFAOYSA-N
XLogP3.59
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate (CID 141337790) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate is Cn1nc(C(F)(F)F)cc1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate?
The InChIKey is ZTFQWDPUMRGOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6N3O4/c1-21-10(5-9(20-21)13(17,18)19)26-11(23)7-3-2-6(12(14,15)16)4-8(7)22(24)25/h2-5H,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate has a molecular weight of 383.20 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 141337790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).