1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid

C15H21N3O4S — CID 166266508

IUPAC1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC=C(C3(C(=O)O)CCC3)CC2)n(C)n1
InChIInChI=1S/C15H21N3O4S/c1-11-10-13(17(2)16-11)23(21,22)18-8-4-12(5-9-18)15(14(19)20)6-3-7-15/h4,10H,3,5-9H2,1-2H3,(H,19,20)
InChIKeyULTRWXUNRSCRPS-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.30
Rot. Bonds4

About 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid

1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid (PubChem CID 166266508) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid
PubChem CID166266508
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC=C(C3(C(=O)O)CCC3)CC2)n(C)n1
InChIInChI=1S/C15H21N3O4S/c1-11-10-13(17(2)16-11)23(21,22)18-8-4-12(5-9-18)15(14(19)20)6-3-7-15/h4,10H,3,5-9H2,1-2H3,(H,19,20)
InChIKeyULTRWXUNRSCRPS-UHFFFAOYSA-N
XLogP1.30
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid (CID 166266508) is 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid is Cc1cc(S(=O)(=O)N2CC=C(C3(C(=O)O)CCC3)CC2)n(C)n1.
What is the InChIKey of 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid?
The InChIKey is ULTRWXUNRSCRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-11-10-13(17(2)16-11)23(21,22)18-8-4-12(5-9-18)15(14(19)20)6-3-7-15/h4,10H,3,5-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid?
1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166266508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).