5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole

C20H25F3N6O2S — CID 168812838

IUPAC5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole
SMILESCCn1cc(S(=O)(=O)N2CCN(CCC(F)(F)F)C(c3cc4cn[nH]c4cc3C)C2)cn1
InChIInChI=1S/C20H25F3N6O2S/c1-3-28-12-16(11-25-28)32(30,31)29-7-6-27(5-4-20(21,22)23)19(13-29)17-9-15-10-24-26-18(15)8-14(17)2/h8-12,19H,3-7,13H2,1-2H3,(H,24,26)
InChIKeyXFFCEEGYTDSFDC-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.09
Rot. Bonds6

About 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole

5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole (PubChem CID 168812838) has the molecular formula C20H25F3N6O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole.

Molecular Properties

Compound Name5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole
PubChem CID168812838
Molecular FormulaC20H25F3N6O2S
Molecular Weight470.52 g/mol
Exact Mass470.17
IUPAC Name5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole
SMILESCCn1cc(S(=O)(=O)N2CCN(CCC(F)(F)F)C(c3cc4cn[nH]c4cc3C)C2)cn1
InChIInChI=1S/C20H25F3N6O2S/c1-3-28-12-16(11-25-28)32(30,31)29-7-6-27(5-4-20(21,22)23)19(13-29)17-9-15-10-24-26-18(15)8-14(17)2/h8-12,19H,3-7,13H2,1-2H3,(H,24,26)
InChIKeyXFFCEEGYTDSFDC-UHFFFAOYSA-N
XLogP3.09
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole?
The IUPAC name of 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole (CID 168812838) is 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole.
What is the SMILES notation for 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole?
The canonical SMILES for 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole is CCn1cc(S(=O)(=O)N2CCN(CCC(F)(F)F)C(c3cc4cn[nH]c4cc3C)C2)cn1.
What is the InChIKey of 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole?
The InChIKey is XFFCEEGYTDSFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2S/c1-3-28-12-16(11-25-28)32(30,31)29-7-6-27(5-4-20(21,22)23)19(13-29)17-9-15-10-24-26-18(15)8-14(17)2/h8-12,19H,3-7,13H2,1-2H3,(H,24,26).
What are the key properties of 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole?
5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole has a molecular weight of 470.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-6-methyl-1H-indazole is sourced from PubChem (CID 168812838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).