6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H26ClN5O2 — CID 55737444

About 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 55737444) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 55737444
• Molecular Formula: C22H26ClN5O2
• Molecular Weight: 427.94 g/mol
• Exact Mass: 427.18
• IUPAC Name: 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCc1ccc(Cl)c(CC)c1NC(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C
• InChI: InChI=1S/C22H26ClN5O2/c1-5-14-7-9-18(23)15(6-2)20(14)27-19(29)10-8-16-12(3)26-22-17(21(24)30)11-25-28(22)13(16)4/h7,9,11H,5-6,8,10H2,1-4H3,(H2,24,30)(H,27,29)
• InChIKey: ZRSDKVKOXLXBMR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.94
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 55737444) is 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1ccc(Cl)c(CC)c1NC(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C.

What is the InChIKey of 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZRSDKVKOXLXBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-5-14-7-9-18(23)15(6-2)20(14)27-19(29)10-8-16-12(3)26-22-17(21(24)30)11-25-28(22)13(16)4/h7,9,11H,5-6,8,10H2,1-4H3,(H2,24,30)(H,27,29).

What are the key properties of 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-chloro-2,6-diethylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 55737444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).