4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid

C22H25FN2O4 — CID 10272306

IUPAC4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(F)c2)cc1
InChIInChI=1S/C22H25FN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)
InChIKeyXZXVFMOGPSLDSM-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.51
Rot. Bonds9

About 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid

4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid (PubChem CID 10272306) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
PubChem CID10272306
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(F)c2)cc1
InChIInChI=1S/C22H25FN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)
InChIKeyXZXVFMOGPSLDSM-UHFFFAOYSA-N
XLogP2.51
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid (CID 10272306) is 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(F)c2)cc1.
What is the InChIKey of 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The InChIKey is XZXVFMOGPSLDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29).
What are the key properties of 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid has a molecular weight of 400.45 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 10272306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).