4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride

C14H16BrClF3N3O2 — CID 19556262

IUPAC4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
SMILESO=C(Cl)CCCNC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C14H16BrClF3N3O2/c15-11-12(8-3-4-8)22(21-13(11)14(17,18)19)7-5-10(24)20-6-1-2-9(16)23/h8H,1-7H2,(H,20,24)
InChIKeyRHSHCFZNFLEJKL-UHFFFAOYSA-N
MW430.65 g/mol
LogP3.59
Rot. Bonds8

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

4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride (PubChem CID 19556262) has the molecular formula C14H16BrClF3N3O2 and a molecular weight of 430.65 g/mol. Its IUPAC name is 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride.

Molecular Properties

Compound Name4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
PubChem CID19556262
Molecular FormulaC14H16BrClF3N3O2
Molecular Weight430.65 g/mol
Exact Mass429.01
IUPAC Name4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
SMILESO=C(Cl)CCCNC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C14H16BrClF3N3O2/c15-11-12(8-3-4-8)22(21-13(11)14(17,18)19)7-5-10(24)20-6-1-2-9(16)23/h8H,1-7H2,(H,20,24)
InChIKeyRHSHCFZNFLEJKL-UHFFFAOYSA-N
XLogP3.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.65
LogP ≤ 53.59
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

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]propanamide
CID 19328107
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
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19556244
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19556174
4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19554162
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19556247
N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19556420
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19556451
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 35294100
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19399017
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19556366

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride?
The IUPAC name of 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride (CID 19556262) is 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride.
What is the SMILES notation for 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride?
The canonical SMILES for 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride is O=C(Cl)CCCNC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride?
The InChIKey is RHSHCFZNFLEJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClF3N3O2/c15-11-12(8-3-4-8)22(21-13(11)14(17,18)19)7-5-10(24)20-6-1-2-9(16)23/h8H,1-7H2,(H,20,24).
What are the key properties of 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride?
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride has a molecular weight of 430.65 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride is sourced from PubChem (CID 19556262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).