2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C12H17N3O4S — CID 79608817

IUPAC2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H17N3O4S/c16-12(17)5-8-3-9-1-2-10(4-8)15(9)20(18,19)11-6-13-14-7-11/h6-10H,1-5H2,(H,13,14)(H,16,17)
InChIKeyOBMSQHRSXURWPF-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.82
Rot. Bonds4

About 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79608817) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79608817
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H17N3O4S/c16-12(17)5-8-3-9-1-2-10(4-8)15(9)20(18,19)11-6-13-14-7-11/h6-10H,1-5H2,(H,13,14)(H,16,17)
InChIKeyOBMSQHRSXURWPF-UHFFFAOYSA-N
XLogP0.82
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79608817) is 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is OBMSQHRSXURWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-12(17)5-8-3-9-1-2-10(4-8)15(9)20(18,19)11-6-13-14-7-11/h6-10H,1-5H2,(H,13,14)(H,16,17).
What are the key properties of 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79608817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).