1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C16H14ClN3OS — CID 2819566

IUPAC1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCSc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1C(C)=O
InChIInChI=1S/C16H14ClN3OS/c1-9-15(10(2)21)16(22-3)18-14-8-13(19-20(9)14)11-4-6-12(17)7-5-11/h4-8H,1-3H3
InChIKeyGGDPBOPWMRRCRF-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.28
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 2819566) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID2819566
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCSc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1C(C)=O
InChIInChI=1S/C16H14ClN3OS/c1-9-15(10(2)21)16(22-3)18-14-8-13(19-20(9)14)11-4-6-12(17)7-5-11/h4-8H,1-3H3
InChIKeyGGDPBOPWMRRCRF-UHFFFAOYSA-N
XLogP4.28
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 2819566) is 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CSc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1C(C)=O.
What is the InChIKey of 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is GGDPBOPWMRRCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-9-15(10(2)21)16(22-3)18-14-8-13(19-20(9)14)11-4-6-12(17)7-5-11/h4-8H,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 331.83 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 2819566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).