ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate

C14H14FN3O4 — CID 150137502

IUPACethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(CC)c1
InChIInChI=1S/C14H14FN3O4/c1-3-17-8-9(7-16-17)13-11(14(19)22-4-2)5-10(18(20)21)6-12(13)15/h5-8H,3-4H2,1-2H3
InChIKeyFCODWJSJRGXSCW-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.79
Rot. Bonds5

About ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate

ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate (PubChem CID 150137502) has the molecular formula C14H14FN3O4 and a molecular weight of 307.28 g/mol. Its IUPAC name is ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
PubChem CID150137502
Molecular FormulaC14H14FN3O4
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(CC)c1
InChIInChI=1S/C14H14FN3O4/c1-3-17-8-9(7-16-17)13-11(14(19)22-4-2)5-10(18(20)21)6-12(13)15/h5-8H,3-4H2,1-2H3
InChIKeyFCODWJSJRGXSCW-UHFFFAOYSA-N
XLogP2.79
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.79
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-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
CID 162427005
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
N-(2,6-difluoro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 103828470
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
CID 122048218
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122060946
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
CID 171019155
2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid
CID 172914074
ethyl 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
ethyl 4-chloro-2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
CID 506190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate?
The IUPAC name of ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate (CID 150137502) is ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(CC)c1.
What is the InChIKey of ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate?
The InChIKey is FCODWJSJRGXSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4/c1-3-17-8-9(7-16-17)13-11(14(19)22-4-2)5-10(18(20)21)6-12(13)15/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate?
ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate has a molecular weight of 307.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate is sourced from PubChem (CID 150137502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).