2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid

C12H20N4O4S — CID 61403799

IUPAC2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)N1CCCC(N)C1
InChIInChI=1S/C12H20N4O4S/c1-8-12(9(2)16(14-8)7-11(17)18)21(19,20)15-5-3-4-10(13)6-15/h10H,3-7,13H2,1-2H3,(H,17,18)
InChIKeyYRLWDGUJLPFSRH-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.30
Rot. Bonds4

About 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid

2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 61403799) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID61403799
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)N1CCCC(N)C1
InChIInChI=1S/C12H20N4O4S/c1-8-12(9(2)16(14-8)7-11(17)18)21(19,20)15-5-3-4-10(13)6-15/h10H,3-7,13H2,1-2H3,(H,17,18)
InChIKeyYRLWDGUJLPFSRH-UHFFFAOYSA-N
XLogP-0.30
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43513488
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 113282433
(1S)-1-[(3R)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylpiperidin-3-yl]ethanol
CID 98878106
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 79001470
2-[4-(3-aminopiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 61403798
1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 46365339
(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 92877646
1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-N-methylpiperidin-3-amine
CID 120714713
N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide
CID 46365336
N-tert-butyl-2-[3,5-dimethyl-4-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide
CID 92877613
2-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 51210125
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-3-amine
CID 43605392

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid (CID 61403799) is 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1S(=O)(=O)N1CCCC(N)C1.
What is the InChIKey of 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is YRLWDGUJLPFSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-8-12(9(2)16(14-8)7-11(17)18)21(19,20)15-5-3-4-10(13)6-15/h10H,3-7,13H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid?
2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 316.38 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 61403799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).