2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide

C21H20F3N3O2 — CID 36597238

IUPAC2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
SMILESO=C(Cc1cnn(-c2ccccc2)c1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-17-8-6-16(7-9-17)11-25-20(28)10-18-12-26-27(13-18)19-4-2-1-3-5-19/h1-9,12-13H,10-11,14-15H2,(H,25,28)
InChIKeyKTNUVSSWKNUJHV-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.81
Rot. Bonds8

About 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide

2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide (PubChem CID 36597238) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
PubChem CID36597238
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
SMILESO=C(Cc1cnn(-c2ccccc2)c1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-17-8-6-16(7-9-17)11-25-20(28)10-18-12-26-27(13-18)19-4-2-1-3-5-19/h1-9,12-13H,10-11,14-15H2,(H,25,28)
InChIKeyKTNUVSSWKNUJHV-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide (CID 36597238) is 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide is O=C(Cc1cnn(-c2ccccc2)c1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide?
The InChIKey is KTNUVSSWKNUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-17-8-6-16(7-9-17)11-25-20(28)10-18-12-26-27(13-18)19-4-2-1-3-5-19/h1-9,12-13H,10-11,14-15H2,(H,25,28).
What are the key properties of 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide?
2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide has a molecular weight of 403.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 36597238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).