5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide

C24H28FN3O3 — CID 118568546

IUPAC5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H28FN3O3/c1-4-5-6-7-15-26-24(29)19-16-20(23-21(30-2)9-8-10-22(23)31-3)28(27-19)18-13-11-17(25)12-14-18/h8-14,16H,4-7,15H2,1-3H3,(H,26,29)
InChIKeyJWAUCPVFJXOSLC-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.01
Rot. Bonds10

About 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide (PubChem CID 118568546) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide
PubChem CID118568546
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H28FN3O3/c1-4-5-6-7-15-26-24(29)19-16-20(23-21(30-2)9-8-10-22(23)31-3)28(27-19)18-13-11-17(25)12-14-18/h8-14,16H,4-7,15H2,1-3H3,(H,26,29)
InChIKeyJWAUCPVFJXOSLC-UHFFFAOYSA-N
XLogP5.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.01
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 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide (CID 118568546) is 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide is CCCCCCNC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide?
The InChIKey is JWAUCPVFJXOSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-4-5-6-7-15-26-24(29)19-16-20(23-21(30-2)9-8-10-22(23)31-3)28(27-19)18-13-11-17(25)12-14-18/h8-14,16H,4-7,15H2,1-3H3,(H,26,29).
What are the key properties of 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide?
5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)-N-hexylpyrazole-3-carboxamide is sourced from PubChem (CID 118568546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).