3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol

C19H19F3N4O3S — CID 163233889

IUPAC3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(O)cc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-30(28,29)25-6-4-24(5-7-25)15-2-3-18-13(8-15)12-23-26(18)16-9-14(19(20,21)22)10-17(27)11-16/h2-3,8-12,27H,4-7H2,1H3
InChIKeyHKYJPWCSCGBJPT-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.83
Rot. Bonds3

About 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol

3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163233889) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163233889
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(O)cc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-30(28,29)25-6-4-24(5-7-25)15-2-3-18-13(8-15)12-23-26(18)16-9-14(19(20,21)22)10-17(27)11-16/h2-3,8-12,27H,4-7H2,1H3
InChIKeyHKYJPWCSCGBJPT-UHFFFAOYSA-N
XLogP2.83
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol (CID 163233889) is 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(O)cc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is HKYJPWCSCGBJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-30(28,29)25-6-4-24(5-7-25)15-2-3-18-13(8-15)12-23-26(18)16-9-14(19(20,21)22)10-17(27)11-16/h2-3,8-12,27H,4-7H2,1H3.
What are the key properties of 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol?
3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 440.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).