2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone

C20H16ClN3OS2 — CID 3816266

IUPAC2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone
SMILESCc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C20H16ClN3OS2/c1-12-10-18(27-11-16(25)17-4-3-9-26-17)24-20(22-12)19(13(2)23-24)14-5-7-15(21)8-6-14/h3-10H,11H2,1-2H3
InChIKeyVCLRZYQDAWUXRY-UHFFFAOYSA-N
MW413.96 g/mol
LogP5.70
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone

2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone (PubChem CID 3816266) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone
PubChem CID3816266
Molecular FormulaC20H16ClN3OS2
Molecular Weight413.96 g/mol
Exact Mass413.04
IUPAC Name2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone
SMILESCc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C20H16ClN3OS2/c1-12-10-18(27-11-16(25)17-4-3-9-26-17)24-20(22-12)19(13(2)23-24)14-5-7-15(21)8-6-14/h3-10H,11H2,1-2H3
InChIKeyVCLRZYQDAWUXRY-UHFFFAOYSA-N
XLogP5.70
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone?
The IUPAC name of 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone (CID 3816266) is 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone is Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone?
The InChIKey is VCLRZYQDAWUXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-12-10-18(27-11-16(25)17-4-3-9-26-17)24-20(22-12)19(13(2)23-24)14-5-7-15(21)8-6-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone?
2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone has a molecular weight of 413.96 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-thiophen-2-ylethanone is sourced from PubChem (CID 3816266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).