3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C26H22F3N3O — CID 143069763

IUPAC3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(C2=CCC=CC=C2)nn1-c1ccccc1
InChIInChI=1S/C26H22F3N3O/c1-18-23(25(33)30-17-19-10-9-13-21(16-19)26(27,28)29)24(20-11-5-2-3-6-12-20)31-32(18)22-14-7-4-8-15-22/h2-5,7-16H,6,17H2,1H3,(H,30,33)
InChIKeyXMBXHDPKDANLAL-UHFFFAOYSA-N
MW449.48 g/mol
LogP6.03
Rot. Bonds5

About 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 143069763) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID143069763
Molecular FormulaC26H22F3N3O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(C2=CCC=CC=C2)nn1-c1ccccc1
InChIInChI=1S/C26H22F3N3O/c1-18-23(25(33)30-17-19-10-9-13-21(16-19)26(27,28)29)24(20-11-5-2-3-6-12-20)31-32(18)22-14-7-4-8-15-22/h2-5,7-16H,6,17H2,1H3,(H,30,33)
InChIKeyXMBXHDPKDANLAL-UHFFFAOYSA-N
XLogP6.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 143069763) is 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)c(C2=CCC=CC=C2)nn1-c1ccccc1.
What is the InChIKey of 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is XMBXHDPKDANLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O/c1-18-23(25(33)30-17-19-10-9-13-21(16-19)26(27,28)29)24(20-11-5-2-3-6-12-20)31-32(18)22-14-7-4-8-15-22/h2-5,7-16H,6,17H2,1H3,(H,30,33).
What are the key properties of 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,4,6-trien-1-yl-5-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 143069763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).