1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine

C15H17N5O2 — CID 123386935

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine (PubChem CID 123386935) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine
• PubChem CID: 123386935
• Molecular Formula: C15H17N5O2
• Molecular Weight: 299.33 g/mol
• Exact Mass: 299.14
• IUPAC Name: 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine
• SMILES: Cc1noc(C)c1Cn1ccc(NC2OC2c2cc[nH]c2)n1
• InChI: InChI=1S/C15H17N5O2/c1-9-12(10(2)22-19-9)8-20-6-4-13(18-20)17-15-14(21-15)11-3-5-16-7-11/h3-7,14-16H,8H2,1-2H3,(H,17,18)
• InChIKey: SEVKYYXTORPOOV-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.33
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine?

The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine (CID 123386935) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine.

What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine?

The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine is Cc1noc(C)c1Cn1ccc(NC2OC2c2cc[nH]c2)n1.

What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine?

The InChIKey is SEVKYYXTORPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-9-12(10(2)22-19-9)8-20-6-4-13(18-20)17-15-14(21-15)11-3-5-16-7-11/h3-7,14-16H,8H2,1-2H3,(H,17,18).

What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine?

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine has a molecular weight of 299.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine is sourced from PubChem (CID 123386935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).