(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol

C25H30ClIN2O5 — CID 122418382

About (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 122418382) has the molecular formula C25H30ClIN2O5 and a molecular weight of 600.88 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol
• PubChem CID: 122418382
• Molecular Formula: C25H30ClIN2O5
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.09
• IUPAC Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol
• SMILES: CC(C)(c1ccc(OC[C@@H](O)Cn2nccc2CO)cc1)c1ccc(OC[C@H](O)CCl)c(I)c1
• InChI: InChI=1S/C25H30ClIN2O5/c1-25(2,18-5-8-24(23(27)11-18)34-15-20(31)12-26)17-3-6-22(7-4-17)33-16-21(32)13-29-19(14-30)9-10-28-29/h3-11,20-21,30-32H,12-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: HOTWCCZETXVUFN-RTWAWAEBSA-N
• XLogP: 3.72
• TPSA: 96.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol (CID 122418382) is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol is CC(C)(c1ccc(OC[C@@H](O)Cn2nccc2CO)cc1)c1ccc(OC[C@H](O)CCl)c(I)c1.

What is the InChIKey of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol?

The InChIKey is HOTWCCZETXVUFN-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H30ClIN2O5/c1-25(2,18-5-8-24(23(27)11-18)34-15-20(31)12-26)17-3-6-22(7-4-17)33-16-21(32)13-29-19(14-30)9-10-28-29/h3-11,20-21,30-32H,12-16H2,1-2H3/t20-,21+/m1/s1.

What are the key properties of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol?

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 600.88 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 122418382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).