ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate

C12H8F4N2O2 — CID 15499027

IUPACethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F4N2O2/c1-2-20-12(19)6-4-17-18-11(6)5-3-7(13)9(15)10(16)8(5)14/h3-4H,2H2,1H3,(H,17,18)
InChIKeyNERLPPQVXKXDMT-UHFFFAOYSA-N
MW288.20 g/mol
LogP2.81
Rot. Bonds3

About ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate

ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate (PubChem CID 15499027) has the molecular formula C12H8F4N2O2 and a molecular weight of 288.20 g/mol. Its IUPAC name is ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate
PubChem CID15499027
Molecular FormulaC12H8F4N2O2
Molecular Weight288.20 g/mol
Exact Mass288.05
IUPAC Nameethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F4N2O2/c1-2-20-12(19)6-4-17-18-11(6)5-3-7(13)9(15)10(16)8(5)14/h3-4H,2H2,1H3,(H,17,18)
InChIKeyNERLPPQVXKXDMT-UHFFFAOYSA-N
XLogP2.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate (CID 15499027) is ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1-c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is NERLPPQVXKXDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O2/c1-2-20-12(19)6-4-17-18-11(6)5-3-7(13)9(15)10(16)8(5)14/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate has a molecular weight of 288.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 15499027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).