3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid

C11H17N3O4S — CID 102690769

IUPAC3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C11H17N3O4S/c15-11(16)5-4-9-3-1-2-8-14(9)19(17,18)10-6-7-12-13-10/h6-7,9H,1-5,8H2,(H,12,13)(H,15,16)
InChIKeyKMGRPPIRLZGPCG-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.82
Rot. Bonds5

About 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid

3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid (PubChem CID 102690769) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid
PubChem CID102690769
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C11H17N3O4S/c15-11(16)5-4-9-3-1-2-8-14(9)19(17,18)10-6-7-12-13-10/h6-7,9H,1-5,8H2,(H,12,13)(H,15,16)
InChIKeyKMGRPPIRLZGPCG-UHFFFAOYSA-N
XLogP0.82
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid (CID 102690769) is 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1S(=O)(=O)c1ccn[nH]1.
What is the InChIKey of 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid?
The InChIKey is KMGRPPIRLZGPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c15-11(16)5-4-9-3-1-2-8-14(9)19(17,18)10-6-7-12-13-10/h6-7,9H,1-5,8H2,(H,12,13)(H,15,16).
What are the key properties of 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid?
3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 102690769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).