tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide

C23H33N9O5 — CID 145075531

About tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide

tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 145075531) has the molecular formula C23H33N9O5 and a molecular weight of 515.58 g/mol. Its IUPAC name is tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

• Compound Name: tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide
• PubChem CID: 145075531
• Molecular Formula: C23H33N9O5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.26
• IUPAC Name: tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide
• SMILES: CC(C)(C(N)=O)n1cncn1.CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(N)=O)cnn23)CC1
• InChI: InChI=1S/C17H23N5O4.C6H10N4O/c1-17(2,3)26-16(25)21-6-4-10(5-7-21)12-8-13(23)20-15-11(14(18)24)9-19-22(12)15;1-6(2,5(7)11)10-4-8-3-9-10/h8-10H,4-7H2,1-3H3,(H2,18,24)(H,20,23);3-4H,1-2H3,(H2,7,11)
• InChIKey: LYSXRNWVGPXKMO-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 196.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide?

The IUPAC name of tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide (CID 145075531) is tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide.

What is the SMILES notation for tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide?

The canonical SMILES for tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide is CC(C)(C(N)=O)n1cncn1.CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(N)=O)cnn23)CC1.

What is the InChIKey of tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide?

The InChIKey is LYSXRNWVGPXKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4.C6H10N4O/c1-17(2,3)26-16(25)21-6-4-10(5-7-21)12-8-13(23)20-15-11(14(18)24)9-19-22(12)15;1-6(2,5(7)11)10-4-8-3-9-10/h8-10H,4-7H2,1-3H3,(H2,18,24)(H,20,23);3-4H,1-2H3,(H2,7,11).

What are the key properties of tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide?

tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 515.58 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-methyl-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 145075531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).