5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C25H26F3N3O3 — CID 55806994

IUPAC5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)c1
InChIInChI=1S/C25H26F3N3O3/c1-2-33-11-12-34-16-17-5-3-7-20(13-17)30-24(32)22-15-29-31(23(22)18-9-10-18)21-8-4-6-19(14-21)25(26,27)28/h3-8,13-15,18H,2,9-12,16H2,1H3,(H,30,32)
InChIKeyGPAQAEFQUNJUPC-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.57
Rot. Bonds10

About 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55806994) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55806994
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)c1
InChIInChI=1S/C25H26F3N3O3/c1-2-33-11-12-34-16-17-5-3-7-20(13-17)30-24(32)22-15-29-31(23(22)18-9-10-18)21-8-4-6-19(14-21)25(26,27)28/h3-8,13-15,18H,2,9-12,16H2,1H3,(H,30,32)
InChIKeyGPAQAEFQUNJUPC-UHFFFAOYSA-N
XLogP5.57
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.57
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-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55806994) is 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CCOCCOCc1cccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)c1.
What is the InChIKey of 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is GPAQAEFQUNJUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-2-33-11-12-34-16-17-5-3-7-20(13-17)30-24(32)22-15-29-31(23(22)18-9-10-18)21-8-4-6-19(14-21)25(26,27)28/h3-8,13-15,18H,2,9-12,16H2,1H3,(H,30,32).
What are the key properties of 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55806994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).