N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide

C22H22F3N3O2 — CID 47023026

IUPACN-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide
SMILESCc1c(C(C)NC(=O)CCOc2ccccc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2/c1-15(27-21(29)11-12-30-19-9-4-3-5-10-19)20-14-26-28(16(20)2)18-8-6-7-17(13-18)22(23,24)25/h3-10,13-15H,11-12H2,1-2H3,(H,27,29)
InChIKeyKJYVUIDJXZHQHY-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.85
Rot. Bonds7

About N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide

N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide (PubChem CID 47023026) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide
PubChem CID47023026
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide
SMILESCc1c(C(C)NC(=O)CCOc2ccccc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2/c1-15(27-21(29)11-12-30-19-9-4-3-5-10-19)20-14-26-28(16(20)2)18-8-6-7-17(13-18)22(23,24)25/h3-10,13-15H,11-12H2,1-2H3,(H,27,29)
InChIKeyKJYVUIDJXZHQHY-UHFFFAOYSA-N
XLogP4.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide
CID 43057430
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyrazine-2-carboxamide
CID 42945226
3-(2,6-dimethylphenoxy)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]propanamide
CID 47089574
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 42949419
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]cyclopropanecarboxamide
CID 42890550
N-(3-methylphenyl)-2-[2-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylamino]-2-oxoethyl]sulfanylacetamide
CID 43066568
N-[(1R)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 30766061
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide
CID 97145584
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide
CID 42945222
1,3-dimethyl-N-[(1S)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 39999792
2-(5-fluoro-2-methylphenyl)-N-[(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]acetamide
CID 97152826
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide?
The IUPAC name of N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide (CID 47023026) is N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide.
What is the SMILES notation for N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide?
The canonical SMILES for N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide is Cc1c(C(C)NC(=O)CCOc2ccccc2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide?
The InChIKey is KJYVUIDJXZHQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15(27-21(29)11-12-30-19-9-4-3-5-10-19)20-14-26-28(16(20)2)18-8-6-7-17(13-18)22(23,24)25/h3-10,13-15H,11-12H2,1-2H3,(H,27,29).
What are the key properties of N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide?
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide has a molecular weight of 417.43 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide is sourced from PubChem (CID 47023026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).