4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one

C23H26ClFN4O3S — CID 46700956

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cn2)c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C23H26ClFN4O3S/c1-14-9-15(2)13-28(12-14)33(31,32)17-7-8-22(26-11-17)29-23(30)18(16(3)27-29)10-19-20(24)5-4-6-21(19)25/h4-8,11,14-15,27H,9-10,12-13H2,1-3H3/t14-,15+
InChIKeyZMZDWLCXZNPBBU-GASCZTMLSA-N
MW493.00 g/mol
LogP3.92
Rot. Bonds5

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 46700956) has the molecular formula C23H26ClFN4O3S and a molecular weight of 493.00 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one
PubChem CID46700956
Molecular FormulaC23H26ClFN4O3S
Molecular Weight493.00 g/mol
Exact Mass492.14
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cn2)c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C23H26ClFN4O3S/c1-14-9-15(2)13-28(12-14)33(31,32)17-7-8-22(26-11-17)29-23(30)18(16(3)27-29)10-19-20(24)5-4-6-21(19)25/h4-8,11,14-15,27H,9-10,12-13H2,1-3H3/t14-,15+
InChIKeyZMZDWLCXZNPBBU-GASCZTMLSA-N
XLogP3.92
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one (CID 46700956) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cn2)c(=O)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is ZMZDWLCXZNPBBU-GASCZTMLSA-N. The full InChI is InChI=1S/C23H26ClFN4O3S/c1-14-9-15(2)13-28(12-14)33(31,32)17-7-8-22(26-11-17)29-23(30)18(16(3)27-29)10-19-20(24)5-4-6-21(19)25/h4-8,11,14-15,27H,9-10,12-13H2,1-3H3/t14-,15+.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 493.00 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 46700956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).