2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide

C12H18F3N3O — CID 125140250

IUPAC2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide
SMILESCCC(CC)C(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-4-8(5-2)11(19)17-10(12(13,14)15)9-6-16-18(3)7-9/h6-8,10H,4-5H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyDIPIZYRTCROJCF-JTQLQIEISA-N
MW277.29 g/mol
LogP2.58
Rot. Bonds5

About 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide

2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide (PubChem CID 125140250) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide
PubChem CID125140250
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide
SMILESCCC(CC)C(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-4-8(5-2)11(19)17-10(12(13,14)15)9-6-16-18(3)7-9/h6-8,10H,4-5H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyDIPIZYRTCROJCF-JTQLQIEISA-N
XLogP2.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 129480820
N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 43497243
1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122091756
N-ethyl-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43492399
1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 124888833
1-methyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]pyrazole-4-sulfonamide
CID 154739343
2,2-dimethyl-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 43497251
methyl 2-(1-methylpyrazol-4-yl)butanoate
CID 62395222
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
1-ethyl-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)urea
CID 126440506
5-methyl-1-(2-propan-2-ylphenyl)-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 100683192
N-[1-(1-methylpyrazol-4-yl)propyl]pentan-3-amine
CID 115704994

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide?
The IUPAC name of 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide (CID 125140250) is 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide?
The canonical SMILES for 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide is CCC(CC)C(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F.
What is the InChIKey of 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide?
The InChIKey is DIPIZYRTCROJCF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-4-8(5-2)11(19)17-10(12(13,14)15)9-6-16-18(3)7-9/h6-8,10H,4-5H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide?
2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide has a molecular weight of 277.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 125140250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).