1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole

C21H25FN4O2S — CID 166916433

IUPAC1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole
SMILESCCCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C[C@H]1C
InChIInChI=1S/C21H25FN4O2S/c1-3-12-29(27,28)25-11-10-24(15-16(25)2)20-8-9-21-17(13-20)14-23-26(21)19-6-4-18(22)5-7-19/h4-9,13-14,16H,3,10-12,15H2,1-2H3/t16-/m1/s1
InChIKeyVMKJHLIWLUULIY-MRXNPFEDSA-N
MW416.52 g/mol
LogP3.41
Rot. Bonds5

About 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole

1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole (PubChem CID 166916433) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole
PubChem CID166916433
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole
SMILESCCCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C[C@H]1C
InChIInChI=1S/C21H25FN4O2S/c1-3-12-29(27,28)25-11-10-24(15-16(25)2)20-8-9-21-17(13-20)14-23-26(21)19-6-4-18(22)5-7-19/h4-9,13-14,16H,3,10-12,15H2,1-2H3/t16-/m1/s1
InChIKeyVMKJHLIWLUULIY-MRXNPFEDSA-N
XLogP3.41
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole (CID 166916433) is 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole is CCCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C[C@H]1C.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole?
The InChIKey is VMKJHLIWLUULIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-3-12-29(27,28)25-11-10-24(15-16(25)2)20-8-9-21-17(13-20)14-23-26(21)19-6-4-18(22)5-7-19/h4-9,13-14,16H,3,10-12,15H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole?
1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole has a molecular weight of 416.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-propylsulfonylpiperazin-1-yl]indazole is sourced from PubChem (CID 166916433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).