1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole

C30H31FN6O2S — CID 166916289

IUPAC1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CCN(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C(c3ccccc3)C2)cn1
InChIInChI=1S/C30H31FN6O2S/c1-3-13-34-20-27(19-32-34)40(38,39)35-14-15-36(30(21-35)23-7-5-4-6-8-23)28-17-24-18-33-37(29(24)16-22(28)2)26-11-9-25(31)10-12-26/h4-12,16-20,30H,3,13-15,21H2,1-2H3
InChIKeyBXUIMDHZSAYSRM-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.33
Rot. Bonds7

About 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole (PubChem CID 166916289) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole
PubChem CID166916289
Molecular FormulaC30H31FN6O2S
Molecular Weight558.68 g/mol
Exact Mass558.22
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CCN(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C(c3ccccc3)C2)cn1
InChIInChI=1S/C30H31FN6O2S/c1-3-13-34-20-27(19-32-34)40(38,39)35-14-15-36(30(21-35)23-7-5-4-6-8-23)28-17-24-18-33-37(29(24)16-22(28)2)26-11-9-25(31)10-12-26/h4-12,16-20,30H,3,13-15,21H2,1-2H3
InChIKeyBXUIMDHZSAYSRM-UHFFFAOYSA-N
XLogP5.33
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole (CID 166916289) is 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole is CCCn1cc(S(=O)(=O)N2CCN(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C(c3ccccc3)C2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole?
The InChIKey is BXUIMDHZSAYSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-3-13-34-20-27(19-32-34)40(38,39)35-14-15-36(30(21-35)23-7-5-4-6-8-23)28-17-24-18-33-37(29(24)16-22(28)2)26-11-9-25(31)10-12-26/h4-12,16-20,30H,3,13-15,21H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole has a molecular weight of 558.68 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[2-phenyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole is sourced from PubChem (CID 166916289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).