2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C19H23N3O2 — CID 126423577

IUPAC2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C/C=C/c3ccccc3)C2)n1
InChIInChI=1S/C19H23N3O2/c23-19(24)15-22-13-10-18(20-22)17-9-5-12-21(14-17)11-4-8-16-6-2-1-3-7-16/h1-4,6-8,10,13,17H,5,9,11-12,14-15H2,(H,23,24)/b8-4+/t17-/m0/s1
InChIKeyFBMOPKHLYNDBON-AUNFYEFLSA-N
MW325.41 g/mol
LogP2.86
Rot. Bonds6

About 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126423577) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126423577
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C/C=C/c3ccccc3)C2)n1
InChIInChI=1S/C19H23N3O2/c23-19(24)15-22-13-10-18(20-22)17-9-5-12-21(14-17)11-4-8-16-6-2-1-3-7-16/h1-4,6-8,10,13,17H,5,9,11-12,14-15H2,(H,23,24)/b8-4+/t17-/m0/s1
InChIKeyFBMOPKHLYNDBON-AUNFYEFLSA-N
XLogP2.86
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-[3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 171135155
2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126426757
2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431666
2-[3-[(3R)-1-(3-phenoxypropyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431729
2-[3-[1-[(2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119072407
2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448018
2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438799
2-[1-(3-phenylprop-2-enyl)piperidin-3-yl]acetic acid
CID 76954218
2-[3-[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066267
4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine
CID 74242201
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981598

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126423577) is 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(C/C=C/c3ccccc3)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is FBMOPKHLYNDBON-AUNFYEFLSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-19(24)15-22-13-10-18(20-22)17-9-5-12-21(14-17)11-4-8-16-6-2-1-3-7-16/h1-4,6-8,10,13,17H,5,9,11-12,14-15H2,(H,23,24)/b8-4+/t17-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126423577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).