2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide

C25H28N6O2 — CID 168861494

About 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide

2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide (PubChem CID 168861494) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide
• PubChem CID: 168861494
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide
• SMILES: C=C(C(=O)Nc1cc(CC(C)(C)C)no1)c1ccc(-c2nn(C3(C)CC3)c(N)c2C#N)cc1
• InChI: InChI=1S/C25H28N6O2/c1-15(23(32)28-20-12-18(30-33-20)13-24(2,3)4)16-6-8-17(9-7-16)21-19(14-26)22(27)31(29-21)25(5)10-11-25/h6-9,12H,1,10-11,13,27H2,2-5H3,(H,28,32)
• InChIKey: QQVQSHKVDOGMRI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 122.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide?

The IUPAC name of 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide (CID 168861494) is 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide.

What is the SMILES notation for 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide?

The canonical SMILES for 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide is C=C(C(=O)Nc1cc(CC(C)(C)C)no1)c1ccc(-c2nn(C3(C)CC3)c(N)c2C#N)cc1.

What is the InChIKey of 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide?

The InChIKey is QQVQSHKVDOGMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15(23(32)28-20-12-18(30-33-20)13-24(2,3)4)16-6-8-17(9-7-16)21-19(14-26)22(27)31(29-21)25(5)10-11-25/h6-9,12H,1,10-11,13,27H2,2-5H3,(H,28,32).

What are the key properties of 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide?

2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide has a molecular weight of 444.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]prop-2-enamide is sourced from PubChem (CID 168861494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).