3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine

C16H16ClN3O2S2 — CID 21255003

IUPAC3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(Cl)cc(C(C)C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16ClN3O2S2/c1-10(2)12-9-13(17)20-15(18-12)14(16(19-20)23-3)24(21,22)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyWTNUCOIJLCGPKL-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.06
Rot. Bonds4

About 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 21255003) has the molecular formula C16H16ClN3O2S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
PubChem CID21255003
Molecular FormulaC16H16ClN3O2S2
Molecular Weight381.91 g/mol
Exact Mass381.04
IUPAC Name3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(Cl)cc(C(C)C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16ClN3O2S2/c1-10(2)12-9-13(17)20-15(18-12)14(16(19-20)23-3)24(21,22)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyWTNUCOIJLCGPKL-UHFFFAOYSA-N
XLogP4.06
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255049
3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255051
3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255019
3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 140999306
[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 53316984
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58357646
3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 58357701
ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 21255058
2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
CID 46189930
3-(benzenesulfonyl)-5,6-dimethyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21254983
5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride
CID 66933476
3-(benzenesulfonyl)-5-[2-(dimethylamino)ethyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142636786

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine (CID 21255003) is 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine is CSc1nn2c(Cl)cc(C(C)C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is WTNUCOIJLCGPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S2/c1-10(2)12-9-13(17)20-15(18-12)14(16(19-20)23-3)24(21,22)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 381.91 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21255003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).