1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide

C21H20F3N3O2 — CID 16582118

IUPAC1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-18-8-6-16(7-9-18)10-25-20(28)19-11-26-27(13-19)12-17-4-2-1-3-5-17/h1-9,11,13H,10,12,14-15H2,(H,25,28)
InChIKeyUTYOHRNSZZNVDB-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.94
Rot. Bonds8

About 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide

1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 16582118) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID16582118
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-18-8-6-16(7-9-18)10-25-20(28)19-11-26-27(13-19)12-17-4-2-1-3-5-17/h1-9,11,13H,10,12,14-15H2,(H,25,28)
InChIKeyUTYOHRNSZZNVDB-UHFFFAOYSA-N
XLogP3.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168284570
US10364238, Example 94
CID 121365078
N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 72009846
N-cyclopentyl-1-(3-fluorobenzyl)-3-((3-fluorobenzyl)oxy)-1H-pyrazole-4-carboxamide
CID 16925852
N-[[4-(ethoxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 37358108
N-(2-butoxy-2-(p-tolyl)ethyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 171661723
N-[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 4764936
1-(4-fluorobenzyl)-3-((4-fluorobenzyl)oxy)-N-isobutyl-1H-pyrazole-4-carboxamide
CID 16925740
1-methyl-N-[2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide
CID 71983757
1-benzyl-N-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 9375032
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 17407199
N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 22980791

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 16582118) is 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide is O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is UTYOHRNSZZNVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-18-8-6-16(7-9-18)10-25-20(28)19-11-26-27(13-19)12-17-4-2-1-3-5-17/h1-9,11,13H,10,12,14-15H2,(H,25,28).
What are the key properties of 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide?
1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 16582118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).