2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine

C19H23ClN4O2S2 — CID 46190594

IUPAC2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
SMILESCSc1nn2c(C)c(CCN(C)C)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H23ClN4O2S2/c1-12-16(9-10-23(3)4)13(2)24-18(21-12)17(19(22-24)27-5)28(25,26)15-8-6-7-14(20)11-15/h6-8,11H,9-10H2,1-5H3
InChIKeyMYNLJEPLCPXOLZ-UHFFFAOYSA-N
MW439.01 g/mol
LogP3.66
Rot. Bonds6

About 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine

2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine (PubChem CID 46190594) has the molecular formula C19H23ClN4O2S2 and a molecular weight of 439.01 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
PubChem CID46190594
Molecular FormulaC19H23ClN4O2S2
Molecular Weight439.01 g/mol
Exact Mass438.10
IUPAC Name2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
SMILESCSc1nn2c(C)c(CCN(C)C)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H23ClN4O2S2/c1-12-16(9-10-23(3)4)13(2)24-18(21-12)17(19(22-24)27-5)28(25,26)15-8-6-7-14(20)11-15/h6-8,11H,9-10H2,1-5H3
InChIKeyMYNLJEPLCPXOLZ-UHFFFAOYSA-N
XLogP3.66
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 91269355
2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride
CID 123432737
3-(benzenesulfonyl)-5-[2-(dimethylamino)ethyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142636786
6-(2-aminoethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine;hydrochloride
CID 46189990
2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
CID 46189930
6-(aminomethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 46189984
ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 71694769
6-[(dimethylamino)methyl]-3-(3-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 70895409
1-[3-(3-chloro-4-fluorophenyl)sulfonyl-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylmethanamine
CID 58357809
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58357630
ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 21255058
3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 58357842

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine (CID 46190594) is 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine is CSc1nn2c(C)c(CCN(C)C)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine?
The InChIKey is MYNLJEPLCPXOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S2/c1-12-16(9-10-23(3)4)13(2)24-18(21-12)17(19(22-24)27-5)28(25,26)15-8-6-7-14(20)11-15/h6-8,11H,9-10H2,1-5H3.
What are the key properties of 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine?
2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine has a molecular weight of 439.01 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 46190594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).