2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid

C18H22FN3O3 — CID 166289525

IUPAC2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1
InChIInChI=1S/C18H22FN3O3/c1-25-17(18(23)24)12-5-7-22(8-6-12)11-14-10-20-21-16(14)13-3-2-4-15(19)9-13/h2-4,9-10,12,17H,5-8,11H2,1H3,(H,20,21)(H,23,24)
InChIKeyHQHKTEBKOKORHA-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.53
Rot. Bonds6

About 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid

2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid (PubChem CID 166289525) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid
PubChem CID166289525
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1
InChIInChI=1S/C18H22FN3O3/c1-25-17(18(23)24)12-5-7-22(8-6-12)11-14-10-20-21-16(14)13-3-2-4-15(19)9-13/h2-4,9-10,12,17H,5-8,11H2,1H3,(H,20,21)(H,23,24)
InChIKeyHQHKTEBKOKORHA-UHFFFAOYSA-N
XLogP2.53
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid (CID 166289525) is 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1.
What is the InChIKey of 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid?
The InChIKey is HQHKTEBKOKORHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-25-17(18(23)24)12-5-7-22(8-6-12)11-14-10-20-21-16(14)13-3-2-4-15(19)9-13/h2-4,9-10,12,17H,5-8,11H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid?
2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid has a molecular weight of 347.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid is sourced from PubChem (CID 166289525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).