[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate

C22H23FN2O2 — CID 11966067

IUPAC[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate
SMILESCCCc1cc(OC(=O)C(CC)c2ccccc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H23FN2O2/c1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16/h5-8,10-15,20H,3-4,9H2,1-2H3
InChIKeyNIIVPNPTGFEDGU-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.06
Rot. Bonds7

About [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate

[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate (PubChem CID 11966067) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate
PubChem CID11966067
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate
SMILESCCCc1cc(OC(=O)C(CC)c2ccccc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H23FN2O2/c1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16/h5-8,10-15,20H,3-4,9H2,1-2H3
InChIKeyNIIVPNPTGFEDGU-UHFFFAOYSA-N
XLogP5.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate?
The IUPAC name of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate (CID 11966067) is [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate.
What is the SMILES notation for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate?
The canonical SMILES for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate is CCCc1cc(OC(=O)C(CC)c2ccccc2)n(-c2cccc(F)c2)n1.
What is the InChIKey of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate?
The InChIKey is NIIVPNPTGFEDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16/h5-8,10-15,20H,3-4,9H2,1-2H3.
What are the key properties of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate?
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate has a molecular weight of 366.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate is sourced from PubChem (CID 11966067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).