4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one

C21H24FN5O3S — CID 46833170

IUPAC4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C21H24FN5O3S/c1-15-18(13-16-5-3-4-6-19(16)22)21(28)27(24-15)20-8-7-17(14-23-20)31(29,30)26-11-9-25(2)10-12-26/h3-8,14,24H,9-13H2,1-2H3
InChIKeyVANBAYNQOJUHEH-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.54
Rot. Bonds5

About 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one

4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 46833170) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID46833170
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C21H24FN5O3S/c1-15-18(13-16-5-3-4-6-19(16)22)21(28)27(24-15)20-8-7-17(14-23-20)31(29,30)26-11-9-25(2)10-12-26/h3-8,14,24H,9-13H2,1-2H3
InChIKeyVANBAYNQOJUHEH-UHFFFAOYSA-N
XLogP1.54
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one (CID 46833170) is 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(=O)c1Cc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is VANBAYNQOJUHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-15-18(13-16-5-3-4-6-19(16)22)21(28)27(24-15)20-8-7-17(14-23-20)31(29,30)26-11-9-25(2)10-12-26/h3-8,14,24H,9-13H2,1-2H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one?
4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 445.52 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 46833170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).