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

C13H21N3O4S — CID 106831590

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C)(C)C1C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-8-10(9(2)15-14-8)21(19,20)16-7-5-6-13(3,4)11(16)12(17)18/h11H,5-7H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyHHTBDJDPUHNJPS-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.29
Rot. Bonds3

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

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid (PubChem CID 106831590) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid
PubChem CID106831590
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C)(C)C1C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-8-10(9(2)15-14-8)21(19,20)16-7-5-6-13(3,4)11(16)12(17)18/h11H,5-7H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyHHTBDJDPUHNJPS-UHFFFAOYSA-N
XLogP1.29
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105053
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid
CID 63123861
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
CID 60960077
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
CID 79541168
3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 106831629
[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
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
[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
(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 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid (CID 106831590) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C)(C)C1C(=O)O.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid?
The InChIKey is HHTBDJDPUHNJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-8-10(9(2)15-14-8)21(19,20)16-7-5-6-13(3,4)11(16)12(17)18/h11H,5-7H2,1-4H3,(H,14,15)(H,17,18).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 106831590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).