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

C12H19N3O4S — CID 63123861

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H19N3O4S/c1-8-10(9(2)14-13-8)20(18,19)15-6-4-12(3,5-7-15)11(16)17/h4-7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyPMEFSNGCELBGND-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.90
Rot. Bonds3

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

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 63123861) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID63123861
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H19N3O4S/c1-8-10(9(2)14-13-8)20(18,19)15-6-4-12(3,5-7-15)11(16)17/h4-7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyPMEFSNGCELBGND-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid (CID 63123861) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is PMEFSNGCELBGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8-10(9(2)14-13-8)20(18,19)15-6-4-12(3,5-7-15)11(16)17/h4-7H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-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 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).