1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one

C25H21ClFN5O3 — CID 164971255

About 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one

1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one (PubChem CID 164971255) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one
• PubChem CID: 164971255
• Molecular Formula: C25H21ClFN5O3
• Molecular Weight: 493.93 g/mol
• Exact Mass: 493.13
• IUPAC Name: 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one
• SMILES: [C-]#[N+]c1c(-c2ccc(CC(=O)Cc3cc(-c4ccc(F)cc4Cl)no3)cc2)nn(C(C)CO)c1N
• InChI: InChI=1S/C25H21ClFN5O3/c1-14(13-33)32-25(28)24(29-2)23(30-32)16-5-3-15(4-6-16)9-18(34)11-19-12-22(31-35-19)20-8-7-17(27)10-21(20)26/h3-8,10,12,14,33H,9,11,13,28H2,1H3
• InChIKey: DDRDCJNYYBACCO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one?

The IUPAC name of 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one (CID 164971255) is 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one?

The canonical SMILES for 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one is [C-]#[N+]c1c(-c2ccc(CC(=O)Cc3cc(-c4ccc(F)cc4Cl)no3)cc2)nn(C(C)CO)c1N.

What is the InChIKey of 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one?

The InChIKey is DDRDCJNYYBACCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c1-14(13-33)32-25(28)24(29-2)23(30-32)16-5-3-15(4-6-16)9-18(34)11-19-12-22(31-35-19)20-8-7-17(27)10-21(20)26/h3-8,10,12,14,33H,9,11,13,28H2,1H3.

What are the key properties of 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one?

1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one has a molecular weight of 493.93 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-amino-1-(1-hydroxypropan-2-yl)-4-isocyanopyrazol-3-yl]phenyl]-3-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-2-one is sourced from PubChem (CID 164971255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).