2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid

C18H20FN3O2 — CID 66646379

IUPAC2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCC=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H20FN3O2/c1-2-17(18(23)24)22-9-3-4-13(11-22)16-10-15(20-21-16)12-5-7-14(19)8-6-12/h4-8,10,17H,2-3,9,11H2,1H3,(H,20,21)(H,23,24)
InChIKeyQJGHMKRFHWBDQL-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.17
Rot. Bonds5

About 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid

2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid (PubChem CID 66646379) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
PubChem CID66646379
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCC=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H20FN3O2/c1-2-17(18(23)24)22-9-3-4-13(11-22)16-10-15(20-21-16)12-5-7-14(19)8-6-12/h4-8,10,17H,2-3,9,11H2,1H3,(H,20,21)(H,23,24)
InChIKeyQJGHMKRFHWBDQL-UHFFFAOYSA-N
XLogP3.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid?
The IUPAC name of 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid (CID 66646379) is 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid?
The canonical SMILES for 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid is CCC(C(=O)O)N1CCC=C(c2cc(-c3ccc(F)cc3)n[nH]2)C1.
What is the InChIKey of 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid?
The InChIKey is QJGHMKRFHWBDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-2-17(18(23)24)22-9-3-4-13(11-22)16-10-15(20-21-16)12-5-7-14(19)8-6-12/h4-8,10,17H,2-3,9,11H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid?
2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid has a molecular weight of 329.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid is sourced from PubChem (CID 66646379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).