1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C16H14ClN3O — CID 808166

IUPAC1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C
InChIInChI=1S/C16H14ClN3O/c1-9-15(12-4-6-13(17)7-5-12)16-18-8-14(11(3)21)10(2)20(16)19-9/h4-8H,1-3H3
InChIKeyTZTPCMCUSXXFCE-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.87
Rot. Bonds2

About 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 808166) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID808166
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C
InChIInChI=1S/C16H14ClN3O/c1-9-15(12-4-6-13(17)7-5-12)16-18-8-14(11(3)21)10(2)20(16)19-9/h4-8H,1-3H3
InChIKeyTZTPCMCUSXXFCE-UHFFFAOYSA-N
XLogP3.87
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CU-CPT-8m
CID 15042086
2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 936600
6-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1474423
2-(4-Chlorophenyl)-7-methylpyrazolo(1,5-a)pyrimidine-6-carboxylic acid
CID 5308312
7-(2-Chloroimidazo[1,5-b]pyridazin-7-yl)-1-heptanone
CID 455574
7-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 735871
3-Chloro-6-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1474425
3-Bromo-6-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1474426
3-Chloro-2-methyl-6-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 1474431
6-(3-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1485558
4-(4-Chlorophenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine
CID 2095788
7-Chloro-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 3815037

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 808166) is 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is TZTPCMCUSXXFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-9-15(12-4-6-13(17)7-5-12)16-18-8-14(11(3)21)10(2)20(16)19-9/h4-8H,1-3H3.
What are the key properties of 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 299.76 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 808166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).