tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate

C22H21FN2O2 — CID 135064713

IUPACtert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)cc1/C=C/c1ccccc1
InChIInChI=1S/C22H21FN2O2/c1-22(2,3)27-21(26)25-19(14-9-16-7-5-4-6-8-16)15-20(24-25)17-10-12-18(23)13-11-17/h4-15H,1-3H3/b14-9+
InChIKeyBWBNIIMHCLQWBE-NTEUORMPSA-N
MW364.42 g/mol
LogP5.64
Rot. Bonds3

About tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate

tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate (PubChem CID 135064713) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
PubChem CID135064713
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Nametert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)cc1/C=C/c1ccccc1
InChIInChI=1S/C22H21FN2O2/c1-22(2,3)27-21(26)25-19(14-9-16-7-5-4-6-8-16)15-20(24-25)17-10-12-18(23)13-11-17/h4-15H,1-3H3/b14-9+
InChIKeyBWBNIIMHCLQWBE-NTEUORMPSA-N
XLogP5.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate (CID 135064713) is tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc(F)cc2)cc1/C=C/c1ccccc1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate?
The InChIKey is BWBNIIMHCLQWBE-NTEUORMPSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-22(2,3)27-21(26)25-19(14-9-16-7-5-4-6-8-16)15-20(24-25)17-10-12-18(23)13-11-17/h4-15H,1-3H3/b14-9+.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 135064713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).