2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride

C20H27ClN4O2S — CID 123432737

IUPAC2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCCc1nn2c(C)c(CCN(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C20H26N4O2S.ClH/c1-6-18-19(27(25,26)16-10-8-7-9-11-16)20-21-14(2)17(12-13-23(4)5)15(3)24(20)22-18;/h7-11H,6,12-13H2,1-5H3;1H
InChIKeyDMOCMZSDRKJPJW-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.27
Rot. Bonds6

About 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride

2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 123432737) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID123432737
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCCc1nn2c(C)c(CCN(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C20H26N4O2S.ClH/c1-6-18-19(27(25,26)16-10-8-7-9-11-16)20-21-14(2)17(12-13-23(4)5)15(3)24(20)22-18;/h7-11H,6,12-13H2,1-5H3;1H
InChIKeyDMOCMZSDRKJPJW-UHFFFAOYSA-N
XLogP3.27
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-amine;hydrochloride
CID 123208146
N-[[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]cyclohexanamine
CID 58357656
2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
CID 46190594
N-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 58357791
3-(benzenesulfonyl)-6-[(dimethylamino)methyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine;hydrochloride
CID 46190033
1-[3-(3-chloro-4-fluorophenyl)sulfonyl-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylmethanamine
CID 58357809
6-(3-aminopropyl)-3-(benzenesulfonyl)-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine;hydrochloride
CID 46189981
2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
CID 46189930
3-(benzenesulfonyl)-5-[2-(dimethylamino)ethyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142636786
3-(benzenesulfonyl)-N,5,7-trimethyl-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 130451656
ethyl 2-[2-ethyl-5,7-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 58357787
6-[(dimethylamino)methyl]-3-(3-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 70895409

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride (CID 123432737) is 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride is CCc1nn2c(C)c(CCN(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is DMOCMZSDRKJPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.ClH/c1-6-18-19(27(25,26)16-10-8-7-9-11-16)20-21-14(2)17(12-13-23(4)5)15(3)24(20)22-18;/h7-11H,6,12-13H2,1-5H3;1H.
What are the key properties of 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride?
2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 123432737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).