1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine

C₉H₁₄N₄ — CID 170463812

About 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine

1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine (PubChem CID 170463812) has the molecular formula C₉H₁₄N₄ and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine.

Molecular Properties

• Compound Name: 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
• PubChem CID: 170463812
• Molecular Formula: C₉H₁₄N₄
• Molecular Weight: 178.24 g/mol
• Exact Mass: 178.12
• IUPAC Name: 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
• SMILES: CNCCC#Cc1cnn(C)c1N
• InChI: InChI=1S/C9H14N4/c1-11-6-4-3-5-8-7-12-13(2)9(8)10/h7,11H,4,6,10H2,1-2H3
• InChIKey: XPTQGZYOUIWKPT-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 55.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.24
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine?

The IUPAC name of 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine (CID 170463812) is 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine.

What is the SMILES notation for 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine?

The canonical SMILES for 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine is CNCCC#Cc1cnn(C)c1N.

What is the InChIKey of 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine?

The InChIKey is XPTQGZYOUIWKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-11-6-4-3-5-8-7-12-13(2)9(8)10/h7,11H,4,6,10H2,1-2H3.

What are the key properties of 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine?

1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine has a molecular weight of 178.24 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine is sourced from PubChem (CID 170463812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170463812 — identifiers, structure, computed properties (public domain)

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