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

C20H21N3O3 — CID 72905964

IUPAC4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(Cc3ccc(-c4ccn[nH]4)o3)C2)cc1
InChIInChI=1S/C20H21N3O3/c24-20(25)15-5-3-14(4-6-15)16-2-1-11-23(12-16)13-17-7-8-19(26-17)18-9-10-21-22-18/h3-10,16H,1-2,11-13H2,(H,21,22)(H,24,25)
InChIKeyMYUWTFKMIRPMGG-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.75
Rot. Bonds5

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

4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid (PubChem CID 72905964) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid
PubChem CID72905964
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(Cc3ccc(-c4ccn[nH]4)o3)C2)cc1
InChIInChI=1S/C20H21N3O3/c24-20(25)15-5-3-14(4-6-15)16-2-1-11-23(12-16)13-17-7-8-19(26-17)18-9-10-21-22-18/h3-10,16H,1-2,11-13H2,(H,21,22)(H,24,25)
InChIKeyMYUWTFKMIRPMGG-UHFFFAOYSA-N
XLogP3.75
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid (CID 72905964) is 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCCN(Cc3ccc(-c4ccn[nH]4)o3)C2)cc1.
What is the InChIKey of 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid?
The InChIKey is MYUWTFKMIRPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-20(25)15-5-3-14(4-6-15)16-2-1-11-23(12-16)13-17-7-8-19(26-17)18-9-10-21-22-18/h3-10,16H,1-2,11-13H2,(H,21,22)(H,24,25).
What are the key properties of 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid?
4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72905964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).