3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H23N5O3S2 — CID 21255061

IUPAC3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(CN3CCN(C)CC3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23N5O3S2/c1-22-8-10-23(11-9-22)13-14-12-16(25)24-18(20-14)17(19(21-24)28-2)29(26,27)15-6-4-3-5-7-15/h3-7,12,21H,8-11,13H2,1-2H3
InChIKeyDJWWYJAGXYGTFU-UHFFFAOYSA-N
MW433.56 g/mol
LogP1.32
Rot. Bonds5

About 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21255061) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21255061
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(CN3CCN(C)CC3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23N5O3S2/c1-22-8-10-23(11-9-22)13-14-12-16(25)24-18(20-14)17(19(21-24)28-2)29(26,27)15-6-4-3-5-7-15/h3-7,12,21H,8-11,13H2,1-2H3
InChIKeyDJWWYJAGXYGTFU-UHFFFAOYSA-N
XLogP1.32
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21255061) is 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CSc1[nH]n2c(=O)cc(CN3CCN(C)CC3)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DJWWYJAGXYGTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-22-8-10-23(11-9-22)13-14-12-16(25)24-18(20-14)17(19(21-24)28-2)29(26,27)15-6-4-3-5-7-15/h3-7,12,21H,8-11,13H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 433.56 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21255061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).