2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate

C15H11F4N3O4 — CID 103599073

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(F)cc1[N+](=O)[O-])OCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C15H11F4N3O4/c16-11-3-1-9(12(7-11)22(24)25)2-4-13(23)26-6-5-10-8-20-21-14(10)15(17,18)19/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyLOKIDZWAYLEEHT-UHFFFAOYSA-N
MW373.26 g/mol
LogP3.27
Rot. Bonds6

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate (PubChem CID 103599073) has the molecular formula C15H11F4N3O4 and a molecular weight of 373.26 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate
PubChem CID103599073
Molecular FormulaC15H11F4N3O4
Molecular Weight373.26 g/mol
Exact Mass373.07
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(F)cc1[N+](=O)[O-])OCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C15H11F4N3O4/c16-11-3-1-9(12(7-11)22(24)25)2-4-13(23)26-6-5-10-8-20-21-14(10)15(17,18)19/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyLOKIDZWAYLEEHT-UHFFFAOYSA-N
XLogP3.27
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate (CID 103599073) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate is O=C(C=Cc1ccc(F)cc1[N+](=O)[O-])OCCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate?
The InChIKey is LOKIDZWAYLEEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O4/c16-11-3-1-9(12(7-11)22(24)25)2-4-13(23)26-6-5-10-8-20-21-14(10)15(17,18)19/h1-4,7-8H,5-6H2,(H,20,21).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate has a molecular weight of 373.26 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 103599073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).