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

C20H21N3O3 — CID 56899506

IUPAC4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(Cc3ccc(-c4ccn[nH]4)o3)C2)cc1
InChIInChI=1S/C20H21N3O3/c24-20(25)16-3-1-14(2-4-16)11-15-8-10-23(12-15)13-17-5-6-19(26-17)18-7-9-21-22-18/h1-7,9,15H,8,10-13H2,(H,21,22)(H,24,25)
InChIKeyNRKODFFUMZXART-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.43
Rot. Bonds6

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

4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56899506) 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]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56899506
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(Cc3ccc(-c4ccn[nH]4)o3)C2)cc1
InChIInChI=1S/C20H21N3O3/c24-20(25)16-3-1-14(2-4-16)11-15-8-10-23(12-15)13-17-5-6-19(26-17)18-7-9-21-22-18/h1-7,9,15H,8,10-13H2,(H,21,22)(H,24,25)
InChIKeyNRKODFFUMZXART-UHFFFAOYSA-N
XLogP3.43
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.43
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]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 56899506) is 4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2CCN(Cc3ccc(-c4ccn[nH]4)o3)C2)cc1.
What is the InChIKey of 4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is NRKODFFUMZXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-20(25)16-3-1-14(2-4-16)11-15-8-10-23(12-15)13-17-5-6-19(26-17)18-7-9-21-22-18/h1-7,9,15H,8,10-13H2,(H,21,22)(H,24,25).
What are the key properties of 4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.43, 6 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]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56899506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).