ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate

C14H12F3N3O4 — CID 67403399

IUPACethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12F3N3O4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-8(2)6-12(18-19)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyNSTXBYBLYNKWIG-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.28
Rot. Bonds4

About ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate

ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate (PubChem CID 67403399) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate
PubChem CID67403399
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Nameethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12F3N3O4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-8(2)6-12(18-19)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyNSTXBYBLYNKWIG-UHFFFAOYSA-N
XLogP3.28
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.28
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

ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)benzoic acid
CID 2990407
Methylethyl 4-(3,5-dimethyl-4-nitropyrazolyl)benzoate
CID 6490035
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-nitrobenzoic acid
CID 16194151
[2-(2-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3588478
4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid isopropyl ester
CID 890111
methyl 4-(5-amino-3-phenyl-1H-pyrazol-1-yl)-3-nitrobenzoate
CID 91231880
4-(3,5-Dimethylpyrazol-1-yl)benzoic acid trifluoroacetate
CID 129881116
methyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 800475
Ethyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate
CID 58443632
4-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
CID 58443634
4-(3,5-Bis-trifluoromethyl-pyrazol-1-yl)-benzoic acid ethyl ester
CID 58841918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate (CID 67403399) is ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate is CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate?
The InChIKey is NSTXBYBLYNKWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-3-24-13(21)9-4-5-10(11(7-9)20(22)23)19-8(2)6-12(18-19)14(15,16)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate?
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate has a molecular weight of 343.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 67403399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).