3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid

C12H17N3O4S — CID 106313499

IUPAC3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid
SMILESCC1=CCCN(S(=O)(=O)c2cnn(CCC(=O)O)c2)C1
InChIInChI=1S/C12H17N3O4S/c1-10-3-2-5-15(8-10)20(18,19)11-7-13-14(9-11)6-4-12(16)17/h3,7,9H,2,4-6,8H2,1H3,(H,16,17)
InChIKeyMIUHLMDIAVUYIO-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.70
Rot. Bonds5

About 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid

3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid (PubChem CID 106313499) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid
PubChem CID106313499
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid
SMILESCC1=CCCN(S(=O)(=O)c2cnn(CCC(=O)O)c2)C1
InChIInChI=1S/C12H17N3O4S/c1-10-3-2-5-15(8-10)20(18,19)11-7-13-14(9-11)6-4-12(16)17/h3,7,9H,2,4-6,8H2,1H3,(H,16,17)
InChIKeyMIUHLMDIAVUYIO-UHFFFAOYSA-N
XLogP0.70
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propan-1-amine
CID 106317226
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4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
3-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
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3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 43544547
2-[4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43510969
3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid
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3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513674

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid (CID 106313499) is 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid is CC1=CCCN(S(=O)(=O)c2cnn(CCC(=O)O)c2)C1.
What is the InChIKey of 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is MIUHLMDIAVUYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-10-3-2-5-15(8-10)20(18,19)11-7-13-14(9-11)6-4-12(16)17/h3,7,9H,2,4-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid?
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 106313499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).