3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide

C25H23F3N6O2 — CID 58366497

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC=CCOc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N6O2/c1-5-8-36-20-11-18(25(26,27)28)10-19(12-20)30-24(35)17-7-6-15(2)23(9-17)34-14-22(31-32-34)21-13-29-33(4)16(21)3/h5-7,9-14H,1,8H2,2-4H3,(H,30,35)
InChIKeyDQBXNLLJLIFHRA-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.12
Rot. Bonds7

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366497) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366497
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESC=CCOc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N6O2/c1-5-8-36-20-11-18(25(26,27)28)10-19(12-20)30-24(35)17-7-6-15(2)23(9-17)34-14-22(31-32-34)21-13-29-33(4)16(21)3/h5-7,9-14H,1,8H2,2-4H3,(H,30,35)
InChIKeyDQBXNLLJLIFHRA-UHFFFAOYSA-N
XLogP5.12
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide (CID 58366497) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide is C=CCOc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DQBXNLLJLIFHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-5-8-36-20-11-18(25(26,27)28)10-19(12-20)30-24(35)17-7-6-15(2)23(9-17)34-14-22(31-32-34)21-13-29-33(4)16(21)3/h5-7,9-14H,1,8H2,2-4H3,(H,30,35).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 496.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).