3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide

C18H21F3N4O2S — CID 43057430

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide
SMILESCc1c(C(C)NC(=O)CCSCC(N)=O)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O2S/c1-11(24-17(27)6-7-28-10-16(22)26)15-9-23-25(12(15)2)14-5-3-4-13(8-14)18(19,20)21/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,26)(H,24,27)
InChIKeyHAHDDRMDZGPXMT-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.99
Rot. Bonds8

About 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide (PubChem CID 43057430) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide
PubChem CID43057430
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide
SMILESCc1c(C(C)NC(=O)CCSCC(N)=O)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O2S/c1-11(24-17(27)6-7-28-10-16(22)26)15-9-23-25(12(15)2)14-5-3-4-13(8-14)18(19,20)21/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,26)(H,24,27)
InChIKeyHAHDDRMDZGPXMT-UHFFFAOYSA-N
XLogP2.99
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-2-[2-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylamino]-2-oxoethyl]sulfanylacetamide
CID 43066568
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N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]cyclopropanecarboxamide
CID 42890550
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]pyrazine-2-carboxamide
CID 42945226
N-[(1R)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 30766061
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide
CID 42945222
N-[(2S)-1-aminopropan-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 120506039
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide
CID 97145584
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
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide (CID 43057430) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide is Cc1c(C(C)NC(=O)CCSCC(N)=O)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide?
The InChIKey is HAHDDRMDZGPXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-11(24-17(27)6-7-28-10-16(22)26)15-9-23-25(12(15)2)14-5-3-4-13(8-14)18(19,20)21/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,26)(H,24,27).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide has a molecular weight of 414.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide is sourced from PubChem (CID 43057430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).