3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C21H20ClN5OS — CID 15945494

IUPAC3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)n1
InChIInChI=1S/C21H20ClN5OS/c1-12-11-29-21(23-12)25-20(28)9-8-17-13(2)24-19-10-18(26-27(19)14(17)3)15-4-6-16(22)7-5-15/h4-7,10-11H,8-9H2,1-3H3,(H,23,25,28)
InChIKeyWLUOLHQWUASRRZ-UHFFFAOYSA-N
MW425.95 g/mol
LogP5.00
Rot. Bonds5

About 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 15945494) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID15945494
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)n1
InChIInChI=1S/C21H20ClN5OS/c1-12-11-29-21(23-12)25-20(28)9-8-17-13(2)24-19-10-18(26-27(19)14(17)3)15-4-6-16(22)7-5-15/h4-7,10-11H,8-9H2,1-3H3,(H,23,25,28)
InChIKeyWLUOLHQWUASRRZ-UHFFFAOYSA-N
XLogP5.00
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.95
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 15945494) is 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is Cc1csc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)n1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is WLUOLHQWUASRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-12-11-29-21(23-12)25-20(28)9-8-17-13(2)24-19-10-18(26-27(19)14(17)3)15-4-6-16(22)7-5-15/h4-7,10-11H,8-9H2,1-3H3,(H,23,25,28).
What are the key properties of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 425.95 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 15945494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).