(3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate

C15H12F3N3O4 — CID 141337792

IUPAC(3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate
SMILESCn1nc(C2CC2)cc1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3N3O4/c1-20-13(7-11(19-20)8-2-3-8)25-14(22)10-5-4-9(15(16,17)18)6-12(10)21(23)24/h4-8H,2-3H2,1H3
InChIKeyZRZVMGSJQQLMJA-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.44
Rot. Bonds4

About (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate

(3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate (PubChem CID 141337792) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate
PubChem CID141337792
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC Name(3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate
SMILESCn1nc(C2CC2)cc1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3N3O4/c1-20-13(7-11(19-20)8-2-3-8)25-14(22)10-5-4-9(15(16,17)18)6-12(10)21(23)24/h4-8H,2-3H2,1H3
InChIKeyZRZVMGSJQQLMJA-UHFFFAOYSA-N
XLogP3.44
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.44
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 (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate?
The IUPAC name of (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate (CID 141337792) is (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate?
The canonical SMILES for (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate is Cn1nc(C2CC2)cc1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate?
The InChIKey is ZRZVMGSJQQLMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-20-13(7-11(19-20)8-2-3-8)25-14(22)10-5-4-9(15(16,17)18)6-12(10)21(23)24/h4-8H,2-3H2,1H3.
What are the key properties of (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate?
(3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate has a molecular weight of 355.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 141337792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).