2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid

C19H21N3O5 — CID 56715583

IUPAC2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n[nH]1
InChIInChI=1S/C19H21N3O5/c23-18(8-12-1-2-16-17(7-12)27-11-26-16)22-5-3-13(4-6-22)15-9-14(20-21-15)10-19(24)25/h1-2,7,9,13H,3-6,8,10-11H2,(H,20,21)(H,24,25)
InChIKeyYLTPJPHYKJDPTJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.71
Rot. Bonds5

About 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid

2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid (PubChem CID 56715583) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
PubChem CID56715583
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n[nH]1
InChIInChI=1S/C19H21N3O5/c23-18(8-12-1-2-16-17(7-12)27-11-26-16)22-5-3-13(4-6-22)15-9-14(20-21-15)10-19(24)25/h1-2,7,9,13H,3-6,8,10-11H2,(H,20,21)(H,24,25)
InChIKeyYLTPJPHYKJDPTJ-UHFFFAOYSA-N
XLogP1.71
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489327
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 124728173
2-[3-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56710651
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 129357533
2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 118782975
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443813
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid (CID 56715583) is 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid is O=C(O)Cc1cc(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n[nH]1.
What is the InChIKey of 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The InChIKey is YLTPJPHYKJDPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-18(8-12-1-2-16-17(7-12)27-11-26-16)22-5-3-13(4-6-22)15-9-14(20-21-15)10-19(24)25/h1-2,7,9,13H,3-6,8,10-11H2,(H,20,21)(H,24,25).
What are the key properties of 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 56715583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).