2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid

C12H17N3O5S — CID 114408416

IUPAC2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid
SMILESCOCC1=CCN(S(=O)(=O)c2cnn(CC(=O)O)c2)CC1
InChIInChI=1S/C12H17N3O5S/c1-20-9-10-2-4-15(5-3-10)21(18,19)11-6-13-14(7-11)8-12(16)17/h2,6-7H,3-5,8-9H2,1H3,(H,16,17)
InChIKeyJWGMYNBZMLLPGZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.07
Rot. Bonds6

About 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid

2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid (PubChem CID 114408416) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid
PubChem CID114408416
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid
SMILESCOCC1=CCN(S(=O)(=O)c2cnn(CC(=O)O)c2)CC1
InChIInChI=1S/C12H17N3O5S/c1-20-9-10-2-4-15(5-3-10)21(18,19)11-6-13-14(7-11)8-12(16)17/h2,6-7H,3-5,8-9H2,1H3,(H,16,17)
InChIKeyJWGMYNBZMLLPGZ-UHFFFAOYSA-N
XLogP-0.07
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 114408395
2-[4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43510969
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyrazol-1-yl]acetic acid
CID 43581519
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpyrazol-1-yl]acetic acid
CID 94895656
2-[4-(3-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43510995
2-[4-(3-hydroxypiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43511219
2-[4-(3-aminopiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 61403798
2-[4-(methoxysulfamoyl)pyrazol-1-yl]acetic acid
CID 64973990
2-[4-[2-methoxyethyl(propan-2-yl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 82948368
2-[4-(3-methylmorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43542000
[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol
CID 114413872
2-[4-(2-cyanomorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 79675332

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid (CID 114408416) is 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid is COCC1=CCN(S(=O)(=O)c2cnn(CC(=O)O)c2)CC1.
What is the InChIKey of 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid?
The InChIKey is JWGMYNBZMLLPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-20-9-10-2-4-15(5-3-10)21(18,19)11-6-13-14(7-11)8-12(16)17/h2,6-7H,3-5,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid?
2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid has a molecular weight of 315.35 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 114408416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).