4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid

C17H21N3O5S — CID 129057141

IUPAC4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C2CCN(C(=O)O)CC2)c1=O
InChIInChI=1S/C17H21N3O5S/c1-11-15(12-3-5-14(6-4-12)26(2,24)25)18-20(16(11)21)13-7-9-19(10-8-13)17(22)23/h3-6,13,18H,7-10H2,1-2H3,(H,22,23)
InChIKeyRLRHHXMXPZFCAB-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.87
Rot. Bonds3

About 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid

4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 129057141) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid
PubChem CID129057141
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C2CCN(C(=O)O)CC2)c1=O
InChIInChI=1S/C17H21N3O5S/c1-11-15(12-3-5-14(6-4-12)26(2,24)25)18-20(16(11)21)13-7-9-19(10-8-13)17(22)23/h3-6,13,18H,7-10H2,1-2H3,(H,22,23)
InChIKeyRLRHHXMXPZFCAB-UHFFFAOYSA-N
XLogP1.87
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid (CID 129057141) is 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid is Cc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C2CCN(C(=O)O)CC2)c1=O.
What is the InChIKey of 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is RLRHHXMXPZFCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11-15(12-3-5-14(6-4-12)26(2,24)25)18-20(16(11)21)13-7-9-19(10-8-13)17(22)23/h3-6,13,18H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid?
4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129057141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).