3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid

C10H16N4O4S — CID 54937015

IUPAC3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C10H16N4O4S/c15-10(16)1-2-13-3-5-14(6-4-13)19(17,18)9-7-11-12-8-9/h7-8H,1-6H2,(H,11,12)(H,15,16)
InChIKeyBXRKTRGKHCYOFT-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.81
Rot. Bonds5

About 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid

3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 54937015) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid
PubChem CID54937015
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C10H16N4O4S/c15-10(16)1-2-13-3-5-14(6-4-13)19(17,18)9-7-11-12-8-9/h7-8H,1-6H2,(H,11,12)(H,15,16)
InChIKeyBXRKTRGKHCYOFT-UHFFFAOYSA-N
XLogP-0.81
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid (CID 54937015) is 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1.
What is the InChIKey of 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid?
The InChIKey is BXRKTRGKHCYOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c15-10(16)1-2-13-3-5-14(6-4-13)19(17,18)9-7-11-12-8-9/h7-8H,1-6H2,(H,11,12)(H,15,16).
What are the key properties of 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid?
3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 288.33 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 54937015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).