[2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C23H20F7N3O4 — CID 175620730

About [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 175620730) has the molecular formula C23H20F7N3O4 and a molecular weight of 535.42 g/mol. Its IUPAC name is [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 175620730
• Molecular Formula: C23H20F7N3O4
• Molecular Weight: 535.42 g/mol
• Exact Mass: 535.13
• IUPAC Name: [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(-c2cnn(CCOCCO)c2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C23H20F7N3O4/c1-32(17-4-2-16(24)3-5-17)21(35)37-20-18(14-12-31-33(13-14)6-8-36-9-7-34)10-15(22(25,26)27)11-19(20)23(28,29)30/h2-5,10-13,34H,6-9H2,1H3
• InChIKey: YKGOYZZNFCCCRC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 175620730) is [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(-c2cnn(CCOCCO)c2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is YKGOYZZNFCCCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7N3O4/c1-32(17-4-2-16(24)3-5-17)21(35)37-20-18(14-12-31-33(13-14)6-8-36-9-7-34)10-15(22(25,26)27)11-19(20)23(28,29)30/h2-5,10-13,34H,6-9H2,1H3.

What are the key properties of [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 535.42 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 175620730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).