methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate

C13H10F3N3O4 — CID 167343145

IUPACmethyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1-n1ccc(CC(F)(F)F)n1
InChIInChI=1S/C13H10F3N3O4/c1-23-12(20)10-6-9(19(21)22)2-3-11(10)18-5-4-8(17-18)7-13(14,15)16/h2-6H,7H2,1H3
InChIKeyIKPXBPNMGSCFOA-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.67
Rot. Bonds4

About methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate

methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate (PubChem CID 167343145) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
PubChem CID167343145
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Namemethyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1-n1ccc(CC(F)(F)F)n1
InChIInChI=1S/C13H10F3N3O4/c1-23-12(20)10-6-9(19(21)22)2-3-11(10)18-5-4-8(17-18)7-13(14,15)16/h2-6H,7H2,1H3
InChIKeyIKPXBPNMGSCFOA-UHFFFAOYSA-N
XLogP2.67
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.67
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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Related Compounds

methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate
CID 122619408
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343171
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid
CID 146361567
methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69085055
methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 36514027

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate (CID 167343145) is methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1-n1ccc(CC(F)(F)F)n1.
What is the InChIKey of methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate?
The InChIKey is IKPXBPNMGSCFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c1-23-12(20)10-6-9(19(21)22)2-3-11(10)18-5-4-8(17-18)7-13(14,15)16/h2-6H,7H2,1H3.
What are the key properties of methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate?
methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate has a molecular weight of 329.23 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 167343145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).