(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone

C17H20N4OS — CID 22517041

IUPAC(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
SMILESCN1CCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1
InChIInChI=1S/C17H20N4OS/c1-19-7-9-21(10-8-19)17(22)15-13-11-23-14-6-4-3-5-12(14)16(13)20(2)18-15/h3-6H,7-11H2,1-2H3
InChIKeySHXDSGPBBBFUEY-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.08
Rot. Bonds1

About (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone

(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone (PubChem CID 22517041) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
PubChem CID22517041
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
SMILESCN1CCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1
InChIInChI=1S/C17H20N4OS/c1-19-7-9-21(10-8-19)17(22)15-13-11-23-14-6-4-3-5-12(14)16(13)20(2)18-15/h3-6H,7-11H2,1-2H3
InChIKeySHXDSGPBBBFUEY-UHFFFAOYSA-N
XLogP2.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone (CID 22517041) is (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone is CN1CCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The InChIKey is SHXDSGPBBBFUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-19-7-9-21(10-8-19)17(22)15-13-11-23-14-6-4-3-5-12(14)16(13)20(2)18-15/h3-6H,7-11H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone has a molecular weight of 328.44 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone is sourced from PubChem (CID 22517041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).