2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid

C13H21N3O4S — CID 43513488

IUPAC2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H21N3O4S/c1-9-6-4-5-7-16(9)21(19,20)13-10(2)14-15(11(13)3)8-12(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyDOCZJXPFAGDPEC-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.15
Rot. Bonds4

About 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid

2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid (PubChem CID 43513488) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
PubChem CID43513488
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H21N3O4S/c1-9-6-4-5-7-16(9)21(19,20)13-10(2)14-15(11(13)3)8-12(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyDOCZJXPFAGDPEC-UHFFFAOYSA-N
XLogP1.15
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid
CID 61403799
2-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 51210125
2-[3,5-dimethyl-4-(propan-2-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513491
2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 80717183
7-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 23004551
2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 43513719
1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-amine
CID 62061770
2-[4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 60951084
5-methyl-3-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 62032946
5-methyl-4-(2-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 62805389
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 43382384
ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
CID 53298960

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid (CID 43513488) is 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid?
The InChIKey is DOCZJXPFAGDPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9-6-4-5-7-16(9)21(19,20)13-10(2)14-15(11(13)3)8-12(17)18/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid?
2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid has a molecular weight of 315.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 43513488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).