[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate

C24H25FN2O4 — CID 122186519

IUPAC[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate
SMILESCCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O4/c1-4-5-10-22(30-17(3)28)20-8-6-7-9-21(20)24(29)31-23-15-16(2)26-27(23)19-13-11-18(25)12-14-19/h6-9,11-15,22H,4-5,10H2,1-3H3
InChIKeyCUIMOBFQBZQYMB-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.33
Rot. Bonds8

About [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate

[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate (PubChem CID 122186519) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate
PubChem CID122186519
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate
SMILESCCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O4/c1-4-5-10-22(30-17(3)28)20-8-6-7-9-21(20)24(29)31-23-15-16(2)26-27(23)19-13-11-18(25)12-14-19/h6-9,11-15,22H,4-5,10H2,1-3H3
InChIKeyCUIMOBFQBZQYMB-UHFFFAOYSA-N
XLogP5.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate?
The IUPAC name of [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate (CID 122186519) is [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate is CCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate?
The InChIKey is CUIMOBFQBZQYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-4-5-10-22(30-17(3)28)20-8-6-7-9-21(20)24(29)31-23-15-16(2)26-27(23)19-13-11-18(25)12-14-19/h6-9,11-15,22H,4-5,10H2,1-3H3.
What are the key properties of [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate?
[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate has a molecular weight of 424.47 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate is sourced from PubChem (CID 122186519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).