ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate

C21H19FN2O2 — CID 86602515

IUPACethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O2/c1-2-26-20(25)13-10-18-15-24(14-16-6-4-3-5-7-16)23-21(18)17-8-11-19(22)12-9-17/h3-13,15H,2,14H2,1H3/b13-10+
InChIKeyOQRJBRSDVBTFMO-JLHYYAGUSA-N
MW350.39 g/mol
LogP4.31
Rot. Bonds6

About ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 86602515) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
PubChem CID86602515
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Nameethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O2/c1-2-26-20(25)13-10-18-15-24(14-16-6-4-3-5-7-16)23-21(18)17-8-11-19(22)12-9-17/h3-13,15H,2,14H2,1H3/b13-10+
InChIKeyOQRJBRSDVBTFMO-JLHYYAGUSA-N
XLogP4.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate (CID 86602515) is ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is OQRJBRSDVBTFMO-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-2-26-20(25)13-10-18-15-24(14-16-6-4-3-5-7-16)23-21(18)17-8-11-19(22)12-9-17/h3-13,15H,2,14H2,1H3/b13-10+.
What are the key properties of ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 350.39 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 86602515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).