1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

C₄₀H₅₀N₁₂O₅ — CID 158875556

About 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 158875556) has the molecular formula C₄₀H₅₀N₁₂O₅ and a molecular weight of 778.92 g/mol. Its IUPAC name is 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
• PubChem CID: 158875556
• Molecular Formula: C₄₀H₅₀N₁₂O₅
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.40
• IUPAC Name: 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
• SMILES: N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(C2CCOCC2)n1.O=C(O)c1ccn(C2CCOCC2)n1
• InChI: InChI=1S/C20H24N6O2.C11H14N4.C9H12N2O3/c27-20(17-4-10-26(23-17)16-5-12-28-13-6-16)22-15-3-9-25(14-15)19-18-2-1-8-24(18)11-7-21-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-9(13)8-1-4-11(10-8)7-2-5-14-6-3-7/h1-2,4,7-8,10-11,15-16H,3,5-6,9,12-14H2,(H,22,27);1-2,4-5,7,9H,3,6,8,12H2;1,4,7H,2-3,5-6H2,(H,12,13)/t15-;9-;/m00./s1
• InChIKey: JCJQDQIXCLTALE-NLNGKRTRSA-N
• XLogP: 3.70
• TPSA: 187.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The IUPAC name of 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 158875556) is 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

What is the SMILES notation for 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The canonical SMILES for 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(C2CCOCC2)n1.O=C(O)c1ccn(C2CCOCC2)n1.

What is the InChIKey of 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The InChIKey is JCJQDQIXCLTALE-NLNGKRTRSA-N. The full InChI is InChI=1S/C20H24N6O2.C11H14N4.C9H12N2O3/c27-20(17-4-10-26(23-17)16-5-12-28-13-6-16)22-15-3-9-25(14-15)19-18-2-1-8-24(18)11-7-21-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-9(13)8-1-4-11(10-8)7-2-5-14-6-3-7/h1-2,4,7-8,10-11,15-16H,3,5-6,9,12-14H2,(H,22,27);1-2,4-5,7,9H,3,6,8,12H2;1,4,7H,2-3,5-6H2,(H,12,13)/t15-;9-;/m00./s1.

What are the key properties of 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 778.92 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(oxan-4-yl)pyrazole-3-carboxylic acid;1-(oxan-4-yl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 158875556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158875556 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.