2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate

C15H11F3N6O4 — CID 60541822

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N6O4/c16-15(17,18)13-10(6-20-22-13)3-4-28-14(25)9-1-2-11(12(5-9)24(26)27)23-8-19-7-21-23/h1-2,5-8H,3-4H2,(H,20,22)
InChIKeyNJXBSLBBUIRINL-UHFFFAOYSA-N
MW396.29 g/mol
LogP2.32
Rot. Bonds6

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 60541822) has the molecular formula C15H11F3N6O4 and a molecular weight of 396.29 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID60541822
Molecular FormulaC15H11F3N6O4
Molecular Weight396.29 g/mol
Exact Mass396.08
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(OCCc1cn[nH]c1C(F)(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N6O4/c16-15(17,18)13-10(6-20-22-13)3-4-28-14(25)9-1-2-11(12(5-9)24(26)27)23-8-19-7-21-23/h1-2,5-8H,3-4H2,(H,20,22)
InChIKeyNJXBSLBBUIRINL-UHFFFAOYSA-N
XLogP2.32
TPSA128.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.32
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'}

Analyze 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate (CID 60541822) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate is O=C(OCCc1cn[nH]c1C(F)(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is NJXBSLBBUIRINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O4/c16-15(17,18)13-10(6-20-22-13)3-4-28-14(25)9-1-2-11(12(5-9)24(26)27)23-8-19-7-21-23/h1-2,5-8H,3-4H2,(H,20,22).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 396.29 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 60541822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).