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

C12H19N3O4S — CID 114413872

IUPAC[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol
SMILESCOCC1=CCN(S(=O)(=O)c2c(CO)n[nH]c2C)CC1
InChIInChI=1S/C12H19N3O4S/c1-9-12(11(7-16)14-13-9)20(17,18)15-5-3-10(4-6-15)8-19-2/h3,16H,4-8H2,1-2H3,(H,13,14)
InChIKeyNEZXNIFOVQWEFZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.18
Rot. Bonds5

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

[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol (PubChem CID 114413872) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol
PubChem CID114413872
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol
SMILESCOCC1=CCN(S(=O)(=O)c2c(CO)n[nH]c2C)CC1
InChIInChI=1S/C12H19N3O4S/c1-9-12(11(7-16)14-13-9)20(17,18)15-5-3-10(4-6-15)8-19-2/h3,16H,4-8H2,1-2H3,(H,13,14)
InChIKeyNEZXNIFOVQWEFZ-UHFFFAOYSA-N
XLogP0.18
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]phenyl]methanol
CID 114413877
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methyl-1H-pyrazol-3-yl]methanol
CID 106589910
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 114408395
4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 114395612
[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413865
1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 107652550
2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid
CID 114408416
3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 114408409
N-(3-hydroxypropyl)-4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 114413859
2-methoxy-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407928
4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407862
5-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407860

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol?
The IUPAC name of [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol (CID 114413872) is [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol.
What is the SMILES notation for [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol?
The canonical SMILES for [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol is COCC1=CCN(S(=O)(=O)c2c(CO)n[nH]c2C)CC1.
What is the InChIKey of [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol?
The InChIKey is NEZXNIFOVQWEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-12(11(7-16)14-13-9)20(17,18)15-5-3-10(4-6-15)8-19-2/h3,16H,4-8H2,1-2H3,(H,13,14).
What are the key properties of [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol?
[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol has a molecular weight of 301.37 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol is sourced from PubChem (CID 114413872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).