ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate

C18H13FN4O6 — CID 11281020

IUPACethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1F
InChIInChI=1S/C18H13FN4O6/c1-2-29-18(24)13-10-21(20-17(13)12-5-3-4-6-14(12)19)15-8-7-11(22(25)26)9-16(15)23(27)28/h3-10H,2H2,1H3
InChIKeyYOBUBBCBGBJZJX-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.67
Rot. Bonds6

About ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate

ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 11281020) has the molecular formula C18H13FN4O6 and a molecular weight of 400.32 g/mol. Its IUPAC name is ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate
PubChem CID11281020
Molecular FormulaC18H13FN4O6
Molecular Weight400.32 g/mol
Exact Mass400.08
IUPAC Nameethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1F
InChIInChI=1S/C18H13FN4O6/c1-2-29-18(24)13-10-21(20-17(13)12-5-3-4-6-14(12)19)15-8-7-11(22(25)26)9-16(15)23(27)28/h3-10H,2H2,1H3
InChIKeyYOBUBBCBGBJZJX-UHFFFAOYSA-N
XLogP3.67
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate (CID 11281020) is ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1F.
What is the InChIKey of ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is YOBUBBCBGBJZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O6/c1-2-29-18(24)13-10-21(20-17(13)12-5-3-4-6-14(12)19)15-8-7-11(22(25)26)9-16(15)23(27)28/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate?
ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 400.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 11281020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).