4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride

C12H14Cl2F3N3O2 — CID 19554162

IUPAC4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCCCC(=O)Cl
InChIInChI=1S/C12H14Cl2F3N3O2/c1-7-10(14)11(12(15,16)17)19-20(7)6-4-9(22)18-5-2-3-8(13)21/h2-6H2,1H3,(H,18,22)
InChIKeyNWFYFLGQOHGKJE-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.92
Rot. Bonds7

About 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride

4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride (PubChem CID 19554162) has the molecular formula C12H14Cl2F3N3O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride.

Molecular Properties

Compound Name4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
PubChem CID19554162
Molecular FormulaC12H14Cl2F3N3O2
Molecular Weight360.16 g/mol
Exact Mass359.04
IUPAC Name4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCCCC(=O)Cl
InChIInChI=1S/C12H14Cl2F3N3O2/c1-7-10(14)11(12(15,16)17)19-20(7)6-4-9(22)18-5-2-3-8(13)21/h2-6H2,1H3,(H,18,22)
InChIKeyNWFYFLGQOHGKJE-UHFFFAOYSA-N
XLogP2.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
CID 19326180
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283470
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326191
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19554159
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719
N-(4-acetamidophenyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554099
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19556262
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-ethoxypropyl)acetamide
CID 19523534
N-(3-aminopropyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 19621093
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-(1H-indol-3-yl)butanamide
CID 19325911
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide
CID 19554385
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
CID 19554375

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride?
The IUPAC name of 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride (CID 19554162) is 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride.
What is the SMILES notation for 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride?
The canonical SMILES for 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCCCC(=O)Cl.
What is the InChIKey of 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride?
The InChIKey is NWFYFLGQOHGKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2F3N3O2/c1-7-10(14)11(12(15,16)17)19-20(7)6-4-9(22)18-5-2-3-8(13)21/h2-6H2,1H3,(H,18,22).
What are the key properties of 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride?
4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride has a molecular weight of 360.16 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride is sourced from PubChem (CID 19554162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).