2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H27N5O3 — CID 56528586

About 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 56528586) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 56528586
• Molecular Formula: C22H27N5O3
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.21
• IUPAC Name: 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: Cc1cc(C)n2ncc(C(=O)OCCC3CCCCN3C(=O)c3cccn3C)c2n1
• InChI: InChI=1S/C22H27N5O3/c1-15-13-16(2)27-20(24-15)18(14-23-27)22(29)30-12-9-17-7-4-5-11-26(17)21(28)19-8-6-10-25(19)3/h6,8,10,13-14,17H,4-5,7,9,11-12H2,1-3H3
• InChIKey: LWBCJGLZQKJNMG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 81.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 56528586) is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1cc(C)n2ncc(C(=O)OCCC3CCCCN3C(=O)c3cccn3C)c2n1.

What is the InChIKey of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is LWBCJGLZQKJNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15-13-16(2)27-20(24-15)18(14-23-27)22(29)30-12-9-17-7-4-5-11-26(17)21(28)19-8-6-10-25(19)3/h6,8,10,13-14,17H,4-5,7,9,11-12H2,1-3H3.

What are the key properties of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 56528586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).