2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C19H24N4O3 — CID 126431666

IUPAC2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCN(C(=O)CN1CCC[C@H](c2ccn(CC(=O)O)n2)C1)c1ccccc1
InChIInChI=1S/C19H24N4O3/c1-21(16-7-3-2-4-8-16)18(24)13-22-10-5-6-15(12-22)17-9-11-23(20-17)14-19(25)26/h2-4,7-9,11,15H,5-6,10,12-14H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyLOJJDEUJTKEWDS-HNNXBMFYSA-N
MW356.43 g/mol
LogP1.81
Rot. Bonds6

About 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126431666) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126431666
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCN(C(=O)CN1CCC[C@H](c2ccn(CC(=O)O)n2)C1)c1ccccc1
InChIInChI=1S/C19H24N4O3/c1-21(16-7-3-2-4-8-16)18(24)13-22-10-5-6-15(12-22)17-9-11-23(20-17)14-19(25)26/h2-4,7-9,11,15H,5-6,10,12-14H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyLOJJDEUJTKEWDS-HNNXBMFYSA-N
XLogP1.81
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126426757
2-[3-[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066267
2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126423577
2-[3-[(3R)-1-(3-phenoxypropyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431729
2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126449667
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-[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-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
2-[3-[(3S)-1-[2-(2-methylphenoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126433535
2-(3-formylpiperidin-1-yl)-N-methyl-N-phenylacetamide
CID 55099876
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126431666) is 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is CN(C(=O)CN1CCC[C@H](c2ccn(CC(=O)O)n2)C1)c1ccccc1.
What is the InChIKey of 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is LOJJDEUJTKEWDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-21(16-7-3-2-4-8-16)18(24)13-22-10-5-6-15(12-22)17-9-11-23(20-17)14-19(25)26/h2-4,7-9,11,15H,5-6,10,12-14H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 356.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126431666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).