(4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide

C26H35ClN4O5 — CID 143878691

About (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide

(4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide (PubChem CID 143878691) has the molecular formula C26H35ClN4O5 and a molecular weight of 519.04 g/mol. Its IUPAC name is (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide.

Molecular Properties

• Compound Name: (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide
• PubChem CID: 143878691
• Molecular Formula: C26H35ClN4O5
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.23
• IUPAC Name: (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide
• SMILES: CC[C@@H](C)CC(C(=O)Nc1ccn(CCCOC(C)(C)O)n1)N1CC(Oc2ccccc2Cl)=CC1=O
• InChI: InChI=1S/C26H35ClN4O5/c1-5-18(2)15-21(31-17-19(16-24(31)32)36-22-10-7-6-9-20(22)27)25(33)28-23-11-13-30(29-23)12-8-14-35-26(3,4)34/h6-7,9-11,13,16,18,21,34H,5,8,12,14-15,17H2,1-4H3,(H,28,29,33)/t18-,21?/m1/s1
• InChIKey: RZWYJPAVHOAKKB-ITUIMRKVSA-N
• XLogP: 4.22
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide?

The IUPAC name of (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide (CID 143878691) is (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide.

What is the SMILES notation for (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide?

The canonical SMILES for (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide is CC[C@@H](C)CC(C(=O)Nc1ccn(CCCOC(C)(C)O)n1)N1CC(Oc2ccccc2Cl)=CC1=O.

What is the InChIKey of (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide?

The InChIKey is RZWYJPAVHOAKKB-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H35ClN4O5/c1-5-18(2)15-21(31-17-19(16-24(31)32)36-22-10-7-6-9-20(22)27)25(33)28-23-11-13-30(29-23)12-8-14-35-26(3,4)34/h6-7,9-11,13,16,18,21,34H,5,8,12,14-15,17H2,1-4H3,(H,28,29,33)/t18-,21?/m1/s1.

What are the key properties of (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide?

(4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide has a molecular weight of 519.04 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide is sourced from PubChem (CID 143878691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).