(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid

C12H19N3O4S — CID 122105053

IUPAC(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C12H19N3O4S/c1-7-11(8(2)14-13-7)20(18,19)15-6-4-5-10(9(15)3)12(16)17/h9-10H,4-6H2,1-3H3,(H,13,14)(H,16,17)/t9-,10-/m1/s1
InChIKeyKDUGZMZOYAHHBE-NXEZZACHSA-N
MW301.37 g/mol
LogP0.90
Rot. Bonds3

About (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105053) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122105053
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C12H19N3O4S/c1-7-11(8(2)14-13-7)20(18,19)15-6-4-5-10(9(15)3)12(16)17/h9-10H,4-6H2,1-3H3,(H,13,14)(H,16,17)/t9-,10-/m1/s1
InChIKeyKDUGZMZOYAHHBE-NXEZZACHSA-N
XLogP0.90
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
CID 60960077
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid
CID 106831590
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanamine
CID 63765626
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 79539460
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3-dimethylpiperazine;hydrochloride
CID 120725679
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119998506
4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]piperidine
CID 60979617
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680713
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
CID 79541168
(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105357
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 110286192

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid (CID 122105053) is (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O)[C@H]1C.
What is the InChIKey of (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is KDUGZMZOYAHHBE-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7-11(8(2)14-13-7)20(18,19)15-6-4-5-10(9(15)3)12(16)17/h9-10H,4-6H2,1-3H3,(H,13,14)(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).