5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide

C₂₄H₂₄ClFN₆O₄ — CID 167059012

About 5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide

5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide (PubChem CID 167059012) has the molecular formula C₂₄H₂₄ClFN₆O₄ and a molecular weight of 514.95 g/mol. Its IUPAC name is 5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide
• PubChem CID: 167059012
• Molecular Formula: C₂₄H₂₄ClFN₆O₄
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.15
• IUPAC Name: 5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide
• SMILES: CC(CO)n1nc(-c2ccc(CC(O)Nc3cc(-c4ccc(F)cc4Cl)no3)cc2)c(C(N)=O)c1N
• InChI: InChI=1S/C24H24ClFN6O4/c1-12(11-33)32-23(27)21(24(28)35)22(30-32)14-4-2-13(3-5-14)8-19(34)29-20-10-18(31-36-20)16-7-6-15(26)9-17(16)25/h2-7,9-10,12,19,29,33-34H,8,11,27H2,1H3,(H2,28,35)
• InChIKey: SOOGMEDUUUFMSD-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 165.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide (CID 167059012) is 5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide.

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

The canonical SMILES for 5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide is CC(CO)n1nc(-c2ccc(CC(O)Nc3cc(-c4ccc(F)cc4Cl)no3)cc2)c(C(N)=O)c1N.

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

The InChIKey is SOOGMEDUUUFMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4/c1-12(11-33)32-23(27)21(24(28)35)22(30-32)14-4-2-13(3-5-14)8-19(34)29-20-10-18(31-36-20)16-7-6-15(26)9-17(16)25/h2-7,9-10,12,19,29,33-34H,8,11,27H2,1H3,(H2,28,35).

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

5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide has a molecular weight of 514.95 g/mol, XLogP of 3.20, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[4-[2-[[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]amino]-2-hydroxyethyl]phenyl]-1-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 167059012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167059012 — identifiers, structure, computed properties (public domain)

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