ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate

C12H10FN3O4 — CID 81499120

IUPACethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H10FN3O4/c1-2-20-12(17)8-6-14-15(7-8)10-5-3-4-9(13)11(10)16(18)19/h3-7H,2H2,1H3
InChIKeyQNRDWEYHMWXBDH-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.10
Rot. Bonds4

About ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate

ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 81499120) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate
PubChem CID81499120
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Nameethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H10FN3O4/c1-2-20-12(17)8-6-14-15(7-8)10-5-3-4-9(13)11(10)16(18)19/h3-7H,2H2,1H3
InChIKeyQNRDWEYHMWXBDH-UHFFFAOYSA-N
XLogP2.10
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.10
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 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate
CID 81497688
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate
CID 135154760
ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate
CID 115992951
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540953
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
CID 81497470
ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
CID 107534209
1-[1-(2-fluorophenyl)pyrazol-4-yl]propan-1-one
CID 134608302
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate
CID 81494829

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate (CID 81499120) is ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(F)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is QNRDWEYHMWXBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c1-2-20-12(17)8-6-14-15(7-8)10-5-3-4-9(13)11(10)16(18)19/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate?
ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 279.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 81499120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).