(2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide

C24H26ClN5O3 — CID 175265681

About (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide

(2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide (PubChem CID 175265681) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide
• PubChem CID: 175265681
• Molecular Formula: C24H26ClN5O3
• Molecular Weight: 467.96 g/mol
• Exact Mass: 467.17
• IUPAC Name: (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide
• SMILES: CC(=O)Nc1ccc(O)c([C@@H](C)C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)c1
• InChI: InChI=1S/C24H26ClN5O3/c1-13(16-7-15(28-14(2)31)5-6-21(16)32)23(33)29-22-8-17(19(25)11-26-22)18-10-27-30-12-24(3,4)9-20(18)30/h5-8,10-11,13,32H,9,12H2,1-4H3,(H,28,31)(H,26,29,33)/t13-/m1/s1
• InChIKey: JABQZNUDPOSPJO-CYBMUJFWSA-N
• XLogP: 4.59
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.96
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide?

The IUPAC name of (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide (CID 175265681) is (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide.

What is the SMILES notation for (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide?

The canonical SMILES for (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide is CC(=O)Nc1ccc(O)c([C@@H](C)C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)c1.

What is the InChIKey of (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide?

The InChIKey is JABQZNUDPOSPJO-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-13(16-7-15(28-14(2)31)5-6-21(16)32)23(33)29-22-8-17(19(25)11-26-22)18-10-27-30-12-24(3,4)9-20(18)30/h5-8,10-11,13,32H,9,12H2,1-4H3,(H,28,31)(H,26,29,33)/t13-/m1/s1.

What are the key properties of (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide?

(2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide has a molecular weight of 467.96 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(5-acetamido-2-hydroxyphenyl)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide is sourced from PubChem (CID 175265681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).