5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

C22H25N5O3S — CID 164909669

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESO=c1c2c([nH]n1-c1ccccn1)CCC(N1CCN(S(=O)(=O)c3ccccc3)CC1)C2
InChIInChI=1S/C22H25N5O3S/c28-22-19-16-17(9-10-20(19)24-27(22)21-8-4-5-11-23-21)25-12-14-26(15-13-25)31(29,30)18-6-2-1-3-7-18/h1-8,11,17,24H,9-10,12-16H2
InChIKeyIXRGINRYNPKURJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.42
Rot. Bonds4

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 164909669) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID164909669
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESO=c1c2c([nH]n1-c1ccccn1)CCC(N1CCN(S(=O)(=O)c3ccccc3)CC1)C2
InChIInChI=1S/C22H25N5O3S/c28-22-19-16-17(9-10-20(19)24-27(22)21-8-4-5-11-23-21)25-12-14-26(15-13-25)31(29,30)18-6-2-1-3-7-18/h1-8,11,17,24H,9-10,12-16H2
InChIKeyIXRGINRYNPKURJ-UHFFFAOYSA-N
XLogP1.42
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 164909669) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is O=c1c2c([nH]n1-c1ccccn1)CCC(N1CCN(S(=O)(=O)c3ccccc3)CC1)C2.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is IXRGINRYNPKURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c28-22-19-16-17(9-10-20(19)24-27(22)21-8-4-5-11-23-21)25-12-14-26(15-13-25)31(29,30)18-6-2-1-3-7-18/h1-8,11,17,24H,9-10,12-16H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 439.54 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 164909669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).