ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate

C13H12FN3O5 — CID 135154760

IUPACethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c(OC)ccc([N+](=O)[O-])c2F)c1
InChIInChI=1S/C13H12FN3O5/c1-3-22-13(18)8-6-15-16(7-8)12-10(21-2)5-4-9(11(12)14)17(19)20/h4-7H,3H2,1-2H3
InChIKeyFAWZFMNCMIWDKM-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.10
Rot. Bonds5

About ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate

ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 135154760) has the molecular formula C13H12FN3O5 and a molecular weight of 309.25 g/mol. Its IUPAC name is ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate
PubChem CID135154760
Molecular FormulaC13H12FN3O5
Molecular Weight309.25 g/mol
Exact Mass309.08
IUPAC Nameethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c(OC)ccc([N+](=O)[O-])c2F)c1
InChIInChI=1S/C13H12FN3O5/c1-3-22-13(18)8-6-15-16(7-8)12-10(21-2)5-4-9(11(12)14)17(19)20/h4-7H,3H2,1-2H3
InChIKeyFAWZFMNCMIWDKM-UHFFFAOYSA-N
XLogP2.10
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate (CID 135154760) is ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2c(OC)ccc([N+](=O)[O-])c2F)c1.
What is the InChIKey of ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is FAWZFMNCMIWDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O5/c1-3-22-13(18)8-6-15-16(7-8)12-10(21-2)5-4-9(11(12)14)17(19)20/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate?
ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 309.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135154760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).