2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C16H19N3O3S — CID 126430870

IUPAC2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)Cc3ccsc3)C2)n1
InChIInChI=1S/C16H19N3O3S/c20-15(8-12-4-7-23-11-12)18-5-1-2-13(9-18)14-3-6-19(17-14)10-16(21)22/h3-4,6-7,11,13H,1-2,5,8-10H2,(H,21,22)/t13-/m0/s1
InChIKeyQWMSFPADCLAYRO-ZDUSSCGKSA-N
MW333.41 g/mol
LogP1.98
Rot. Bonds5

About 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126430870) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126430870
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)Cc3ccsc3)C2)n1
InChIInChI=1S/C16H19N3O3S/c20-15(8-12-4-7-23-11-12)18-5-1-2-13(9-18)14-3-6-19(17-14)10-16(21)22/h3-4,6-7,11,13H,1-2,5,8-10H2,(H,21,22)/t13-/m0/s1
InChIKeyQWMSFPADCLAYRO-ZDUSSCGKSA-N
XLogP1.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071899
2-[3-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070560
2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443813
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426778
2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443468
2-[3-[(3R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443469
2-[3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069928
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126430870) is 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(C(=O)Cc3ccsc3)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is QWMSFPADCLAYRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-15(8-12-4-7-23-11-12)18-5-1-2-13(9-18)14-3-6-19(17-14)10-16(21)22/h3-4,6-7,11,13H,1-2,5,8-10H2,(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 1.98, 5 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-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126430870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).