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

C21H23ClFN5O3S — CID 67456791

IUPAC4-[(2-chloro-6-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)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H23ClFN5O3S/c1-14-16(12-17-18(22)4-3-5-19(17)23)21(29)28(25-14)20-7-6-15(13-24-20)32(30,31)27-10-8-26(2)9-11-27/h3-7,13,25H,8-12H2,1-2H3
InChIKeySDBNQXPITNPQRZ-UHFFFAOYSA-N
MW479.97 g/mol
LogP2.19
Rot. Bonds5

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

4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 67456791) has the molecular formula C21H23ClFN5O3S and a molecular weight of 479.97 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID67456791
Molecular FormulaC21H23ClFN5O3S
Molecular Weight479.97 g/mol
Exact Mass479.12
IUPAC Name4-[(2-chloro-6-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)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H23ClFN5O3S/c1-14-16(12-17-18(22)4-3-5-19(17)23)21(29)28(25-14)20-7-6-15(13-24-20)32(30,31)27-10-8-26(2)9-11-27/h3-7,13,25H,8-12H2,1-2H3
InChIKeySDBNQXPITNPQRZ-UHFFFAOYSA-N
XLogP2.19
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one (CID 67456791) is 4-[(2-chloro-6-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-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-chloro-6-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)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is SDBNQXPITNPQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O3S/c1-14-16(12-17-18(22)4-3-5-19(17)23)21(29)28(25-14)20-7-6-15(13-24-20)32(30,31)27-10-8-26(2)9-11-27/h3-7,13,25H,8-12H2,1-2H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 479.97 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 67456791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).