4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide

C₁₂H₂₀N₄OS — CID 106425093

About 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide

4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide (PubChem CID 106425093) has the molecular formula C₁₂H₂₀N₄OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide
• PubChem CID: 106425093
• Molecular Formula: C₁₂H₂₀N₄OS
• Molecular Weight: 268.39 g/mol
• Exact Mass: 268.14
• IUPAC Name: 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide
• SMILES: C=CCSCCNC(=O)c1c(N)c(CC)nn1C
• InChI: InChI=1S/C12H20N4OS/c1-4-7-18-8-6-14-12(17)11-10(13)9(5-2)15-16(11)3/h4H,1,5-8,13H2,2-3H3,(H,14,17)
• InChIKey: NOXRIXHNYDICDA-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.39
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide?

The IUPAC name of 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide (CID 106425093) is 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide?

The canonical SMILES for 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide is C=CCSCCNC(=O)c1c(N)c(CC)nn1C.

What is the InChIKey of 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide?

The InChIKey is NOXRIXHNYDICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-4-7-18-8-6-14-12(17)11-10(13)9(5-2)15-16(11)3/h4H,1,5-8,13H2,2-3H3,(H,14,17).

What are the key properties of 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide?

4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide has a molecular weight of 268.39 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-ethyl-1-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 106425093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106425093 — identifiers, structure, computed properties (public domain)

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