3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

C19H22BrN5O2S2 — CID 21254937

IUPAC3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(N3CCN(C)CC3)cc(C)nc2c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrN5O2S2/c1-13-12-16(24-10-8-23(2)9-11-24)25-18(21-13)17(19(22-25)28-3)29(26,27)15-6-4-14(20)5-7-15/h4-7,12H,8-11H2,1-3H3
InChIKeyPTWVIIFRAPJRRE-UHFFFAOYSA-N
MW496.46 g/mol
LogP3.11
Rot. Bonds4

About 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 21254937) has the molecular formula C19H22BrN5O2S2 and a molecular weight of 496.46 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID21254937
Molecular FormulaC19H22BrN5O2S2
Molecular Weight496.46 g/mol
Exact Mass495.04
IUPAC Name3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(N3CCN(C)CC3)cc(C)nc2c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrN5O2S2/c1-13-12-16(24-10-8-23(2)9-11-24)25-18(21-13)17(19(22-25)28-3)29(26,27)15-6-4-14(20)5-7-15/h4-7,12H,8-11H2,1-3H3
InChIKeyPTWVIIFRAPJRRE-UHFFFAOYSA-N
XLogP3.11
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 21254937) is 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is CSc1nn2c(N3CCN(C)CC3)cc(C)nc2c1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is PTWVIIFRAPJRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2S2/c1-13-12-16(24-10-8-23(2)9-11-24)25-18(21-13)17(19(22-25)28-3)29(26,27)15-6-4-14(20)5-7-15/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 496.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21254937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).