3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole

C20H25N5O3S — CID 90400868

IUPAC3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(S(C)(=O)=O)CC4)c3)c2c1
InChIInChI=1S/C20H25N5O3S/c1-14(2)28-16-4-5-18-17(13-16)20(23-22-18)15-6-7-21-19(12-15)24-8-10-25(11-9-24)29(3,26)27/h4-7,12-14H,8-11H2,1-3H3,(H,22,23)
InChIKeyHJDKAQTXEXFQQG-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.49
Rot. Bonds5

About 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole

3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole (PubChem CID 90400868) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole.

Molecular Properties

Compound Name3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
PubChem CID90400868
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(S(C)(=O)=O)CC4)c3)c2c1
InChIInChI=1S/C20H25N5O3S/c1-14(2)28-16-4-5-18-17(13-16)20(23-22-18)15-6-7-21-19(12-15)24-8-10-25(11-9-24)29(3,26)27/h4-7,12-14H,8-11H2,1-3H3,(H,22,23)
InChIKeyHJDKAQTXEXFQQG-UHFFFAOYSA-N
XLogP2.49
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole?
The IUPAC name of 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole (CID 90400868) is 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole.
What is the SMILES notation for 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole?
The canonical SMILES for 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole is CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(S(C)(=O)=O)CC4)c3)c2c1.
What is the InChIKey of 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole?
The InChIKey is HJDKAQTXEXFQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-14(2)28-16-4-5-18-17(13-16)20(23-22-18)15-6-7-21-19(12-15)24-8-10-25(11-9-24)29(3,26)27/h4-7,12-14H,8-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole?
3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole has a molecular weight of 415.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole is sourced from PubChem (CID 90400868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).