[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol

C14H23N3O3S — CID 97137341

IUPAC[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CC[C@]1(CO)CCCN(S(=O)(=O)c2cn(C)nc2C)C1
InChIInChI=1S/C14H23N3O3S/c1-4-6-14(11-18)7-5-8-17(10-14)21(19,20)13-9-16(3)15-12(13)2/h4,9,18H,1,5-8,10-11H2,2-3H3/t14-/m0/s1
InChIKeyTYUWMIHJAYVJKJ-AWEZNQCLSA-N
MW313.42 g/mol
LogP1.07
Rot. Bonds5

About [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol

[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol (PubChem CID 97137341) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
PubChem CID97137341
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CC[C@]1(CO)CCCN(S(=O)(=O)c2cn(C)nc2C)C1
InChIInChI=1S/C14H23N3O3S/c1-4-6-14(11-18)7-5-8-17(10-14)21(19,20)13-9-16(3)15-12(13)2/h4,9,18H,1,5-8,10-11H2,2-3H3/t14-/m0/s1
InChIKeyTYUWMIHJAYVJKJ-AWEZNQCLSA-N
XLogP1.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.07
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

[1-(benzenesulfonyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 72844633
[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97140915
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol
CID 124978908
(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol
CID 72887102
[(3R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 97128182
(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7017717
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7026133
1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxylic acid
CID 3164934
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 97110752
5-(1,3-dimethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 138005435
[(3S)-1-(2-chlorophenyl)sulfonyl-3-ethylpiperidin-3-yl]methanol
CID 97133385

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol (CID 97137341) is [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol is C=CC[C@]1(CO)CCCN(S(=O)(=O)c2cn(C)nc2C)C1.
What is the InChIKey of [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol?
The InChIKey is TYUWMIHJAYVJKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-6-14(11-18)7-5-8-17(10-14)21(19,20)13-9-16(3)15-12(13)2/h4,9,18H,1,5-8,10-11H2,2-3H3/t14-/m0/s1.
What are the key properties of [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol?
[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol has a molecular weight of 313.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol is sourced from PubChem (CID 97137341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).