[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde

C32H32Cl2F2N8O4 — CID 164987416

About [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde

[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde (PubChem CID 164987416) has the molecular formula C32H32Cl2F2N8O4 and a molecular weight of 701.56 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde
• PubChem CID: 164987416
• Molecular Formula: C32H32Cl2F2N8O4
• Molecular Weight: 701.56 g/mol
• Exact Mass: 700.19
• IUPAC Name: [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde
• SMILES: CCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.CCn1cc(C=O)cn1.OCc1cc(F)ccc1-n1ccc(Cl)n1
• InChI: InChI=1S/C16H16ClFN4O2.C10H8ClFN2O.C6H8N2O/c1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23;11-10-3-4-14(13-10)9-2-1-8(12)5-7(9)6-15;1-2-8-4-6(5-9)3-7-8/h3-8,16,23-24H,2,9H2,1H3;1-5,15H,6H2;3-5H,2H2,1H3
• InChIKey: GIYZYWBSMYAHKJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 149.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.56
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde?

The IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde (CID 164987416) is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde.

What is the SMILES notation for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde?

The canonical SMILES for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde is CCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.CCn1cc(C=O)cn1.OCc1cc(F)ccc1-n1ccc(Cl)n1.

What is the InChIKey of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde?

The InChIKey is GIYZYWBSMYAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2.C10H8ClFN2O.C6H8N2O/c1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23;11-10-3-4-14(13-10)9-2-1-8(12)5-7(9)6-15;1-2-8-4-6(5-9)3-7-8/h3-8,16,23-24H,2,9H2,1H3;1-5,15H,6H2;3-5H,2H2,1H3.

What are the key properties of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde?

[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde has a molecular weight of 701.56 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 164987416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).