1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

C23H26N4O3S — CID 110218029

IUPAC1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCn1cc(-c2ccncc2)c(C2CCCCN2C(=O)Cc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H26N4O3S/c1-26-16-20(18-10-12-24-13-11-18)23(25-26)21-5-3-4-14-27(21)22(28)15-17-6-8-19(9-7-17)31(2,29)30/h6-13,16,21H,3-5,14-15H2,1-2H3
InChIKeyRYCMJMXPGFEMBI-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.18
Rot. Bonds5

About 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 110218029) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID110218029
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCn1cc(-c2ccncc2)c(C2CCCCN2C(=O)Cc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H26N4O3S/c1-26-16-20(18-10-12-24-13-11-18)23(25-26)21-5-3-4-14-27(21)22(28)15-17-6-8-19(9-7-17)31(2,29)30/h6-13,16,21H,3-5,14-15H2,1-2H3
InChIKeyRYCMJMXPGFEMBI-UHFFFAOYSA-N
XLogP3.18
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 110218029) is 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is Cn1cc(-c2ccncc2)c(C2CCCCN2C(=O)Cc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is RYCMJMXPGFEMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-26-16-20(18-10-12-24-13-11-18)23(25-26)21-5-3-4-14-27(21)22(28)15-17-6-8-19(9-7-17)31(2,29)30/h6-13,16,21H,3-5,14-15H2,1-2H3.
What are the key properties of 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 438.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 110218029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).