ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate

C18H16FN3O2 — CID 67272992

IUPACethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nc(-c3ccccc3F)cc2N)c1
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)12-6-5-7-13(10-12)22-17(20)11-16(21-22)14-8-3-4-9-15(14)19/h3-11H,2,20H2,1H3
InChIKeyRHELGFJXISTXTH-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.44
Rot. Bonds4

About ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate

ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate (PubChem CID 67272992) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate
PubChem CID67272992
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Nameethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nc(-c3ccccc3F)cc2N)c1
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)12-6-5-7-13(10-12)22-17(20)11-16(21-22)14-8-3-4-9-15(14)19/h3-11H,2,20H2,1H3
InChIKeyRHELGFJXISTXTH-UHFFFAOYSA-N
XLogP3.44
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate (CID 67272992) is ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nc(-c3ccccc3F)cc2N)c1.
What is the InChIKey of ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate?
The InChIKey is RHELGFJXISTXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-2-24-18(23)12-6-5-7-13(10-12)22-17(20)11-16(21-22)14-8-3-4-9-15(14)19/h3-11H,2,20H2,1H3.
What are the key properties of ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate?
ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate has a molecular weight of 325.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 67272992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).