3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide

C19H21N9O — CID 167981546

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide (PubChem CID 167981546) has the molecular formula C19H21N9O and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide
• PubChem CID: 167981546
• Molecular Formula: C19H21N9O
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.19
• IUPAC Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide
• SMILES: C#CCCC1(CCC(=O)Nc2c(C)nn(-c3ncnc4c3cnn4C)c2C)N=N1
• InChI: InChI=1S/C19H21N9O/c1-5-6-8-19(25-26-19)9-7-15(29)23-16-12(2)24-28(13(16)3)18-14-10-22-27(4)17(14)20-11-21-18/h1,10-11H,6-9H2,2-4H3,(H,23,29)
• InChIKey: VDEREHFYNLHFPY-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 115.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide?

The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide (CID 167981546) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide.

What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide?

The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide is C#CCCC1(CCC(=O)Nc2c(C)nn(-c3ncnc4c3cnn4C)c2C)N=N1.

What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide?

The InChIKey is VDEREHFYNLHFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O/c1-5-6-8-19(25-26-19)9-7-15(29)23-16-12(2)24-28(13(16)3)18-14-10-22-27(4)17(14)20-11-21-18/h1,10-11H,6-9H2,2-4H3,(H,23,29).

What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide?

3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide has a molecular weight of 391.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[3,5-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 167981546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).