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

C12H8F3N3O4 — CID 138695558

IUPACmethyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H8F3N3O4/c1-22-11(19)7-2-4-8(5-3-7)17-6-9(18(20)21)10(16-17)12(13,14)15/h2-6H,1H3
InChIKeyXSFBGNMBRCVKFF-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.59
Rot. Bonds3

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

methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 138695558) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID138695558
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC Namemethyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H8F3N3O4/c1-22-11(19)7-2-4-8(5-3-7)17-6-9(18(20)21)10(16-17)12(13,14)15/h2-6H,1H3
InChIKeyXSFBGNMBRCVKFF-UHFFFAOYSA-N
XLogP2.59
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.59
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 methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 138695558) is methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is XSFBGNMBRCVKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c1-22-11(19)7-2-4-8(5-3-7)17-6-9(18(20)21)10(16-17)12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 315.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 138695558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).