ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H10F3N3O4 — CID 2737215

IUPACethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C13H10F3N3O4/c1-2-23-12(20)10-7-17-18(11(10)13(14,15)16)8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3
InChIKeyQNUASRIZVSLLGS-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.98
Rot. Bonds4

About ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2737215) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2737215
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Nameethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C13H10F3N3O4/c1-2-23-12(20)10-7-17-18(11(10)13(14,15)16)8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3
InChIKeyQNUASRIZVSLLGS-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 170887046
ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074513
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624638
5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile
CID 2809050
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2737215) is ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is QNUASRIZVSLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c1-2-23-12(20)10-7-17-18(11(10)13(14,15)16)8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 329.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2737215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).