4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one

C21H22ClFN4O3S — CID 46833476

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3CCCCC3)cn2)c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22ClFN4O3S/c1-14-16(12-17-18(22)6-5-7-19(17)23)21(28)27(25-14)20-9-8-15(13-24-20)31(29,30)26-10-3-2-4-11-26/h5-9,13,25H,2-4,10-12H2,1H3
InChIKeyVGGRLXOEFPMJCS-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.43
Rot. Bonds5

About 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one (PubChem CID 46833476) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one
PubChem CID46833476
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3CCCCC3)cn2)c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22ClFN4O3S/c1-14-16(12-17-18(22)6-5-7-19(17)23)21(28)27(25-14)20-9-8-15(13-24-20)31(29,30)26-10-3-2-4-11-26/h5-9,13,25H,2-4,10-12H2,1H3
InChIKeyVGGRLXOEFPMJCS-UHFFFAOYSA-N
XLogP3.43
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.43
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]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one (CID 46833476) is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(S(=O)(=O)N3CCCCC3)cn2)c(=O)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one?
The InChIKey is VGGRLXOEFPMJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S/c1-14-16(12-17-18(22)6-5-7-19(17)23)21(28)27(25-14)20-9-8-15(13-24-20)31(29,30)26-10-3-2-4-11-26/h5-9,13,25H,2-4,10-12H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one has a molecular weight of 464.95 g/mol, XLogP of 3.43, 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]-5-methyl-2-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1H-pyrazol-3-one is sourced from PubChem (CID 46833476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).