3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide

C27H26FN3O3 — CID 56603221

IUPAC3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide
SMILESCOc1ccc(-n2nc(CCC(=O)NCCOc3ccccc3)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C27H26FN3O3/c1-33-24-13-11-23(12-14-24)31-26(20-6-5-7-21(28)18-20)19-22(30-31)10-15-27(32)29-16-17-34-25-8-3-2-4-9-25/h2-9,11-14,18-19H,10,15-17H2,1H3,(H,29,32)
InChIKeyDRXYVKMVGSDPEZ-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.81
Rot. Bonds10

About 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide

3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide (PubChem CID 56603221) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide
PubChem CID56603221
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide
SMILESCOc1ccc(-n2nc(CCC(=O)NCCOc3ccccc3)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C27H26FN3O3/c1-33-24-13-11-23(12-14-24)31-26(20-6-5-7-21(28)18-20)19-22(30-31)10-15-27(32)29-16-17-34-25-8-3-2-4-9-25/h2-9,11-14,18-19H,10,15-17H2,1H3,(H,29,32)
InChIKeyDRXYVKMVGSDPEZ-UHFFFAOYSA-N
XLogP4.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide?
The IUPAC name of 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide (CID 56603221) is 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide.
What is the SMILES notation for 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide?
The canonical SMILES for 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide is COc1ccc(-n2nc(CCC(=O)NCCOc3ccccc3)cc2-c2cccc(F)c2)cc1.
What is the InChIKey of 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide?
The InChIKey is DRXYVKMVGSDPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-33-24-13-11-23(12-14-24)31-26(20-6-5-7-21(28)18-20)19-22(30-31)10-15-27(32)29-16-17-34-25-8-3-2-4-9-25/h2-9,11-14,18-19H,10,15-17H2,1H3,(H,29,32).
What are the key properties of 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide?
3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide has a molecular weight of 459.52 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 56603221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).