3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide

C22H22F3N3O2 — CID 18230828

IUPAC3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1cnn(-c2ccccc2)c1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)16-30-15-18-8-6-17(7-9-18)12-26-21(29)11-10-19-13-27-28(14-19)20-4-2-1-3-5-20/h1-9,13-14H,10-12,15-16H2,(H,26,29)
InChIKeyPJJMWFLELUJWSY-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.20
Rot. Bonds9

About 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide

3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide (PubChem CID 18230828) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
PubChem CID18230828
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1cnn(-c2ccccc2)c1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)16-30-15-18-8-6-17(7-9-18)12-26-21(29)11-10-19-13-27-28(14-19)20-4-2-1-3-5-20/h1-9,13-14H,10-12,15-16H2,(H,26,29)
InChIKeyPJJMWFLELUJWSY-UHFFFAOYSA-N
XLogP4.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine
CID 71656802
(2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine
CID 71656801
N-[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 4764936
benzyl N-(3-fluoro-4-pyrazol-1-ylphenyl)carbamate
CID 10566990
N-[2-[(2,4-dimethylphenyl)methoxymethyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 22980791
benzyl N-[1-(2,4,6-trifluorophenyl)pyrazol-4-yl]carbamate
CID 46928460
benzyl 4-[4-(aminocarbonyl)-1H-pyrazol-1-yl]-3-fluorophenylcarbamate
CID 57527000
benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59108792
[4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66928989
3-O-benzyl 1-O-methyl 2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate
CID 68994120
3-O-benzyl 1-O-methyl (2R)-2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate
CID 68994121
3-(difluoromethyl)-N-[2-[4-(2-ethoxypropan-2-yl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 70971550

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide (CID 18230828) is 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide is O=C(CCc1cnn(-c2ccccc2)c1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide?
The InChIKey is PJJMWFLELUJWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)16-30-15-18-8-6-17(7-9-18)12-26-21(29)11-10-19-13-27-28(14-19)20-4-2-1-3-5-20/h1-9,13-14H,10-12,15-16H2,(H,26,29).
What are the key properties of 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide?
3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide has a molecular weight of 417.43 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 18230828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).