4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride

C10H10BrClF3N3O2 — CID 19268221

IUPAC4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride
SMILESCn1nc(C(=O)NCCCC(=O)Cl)c(Br)c1C(F)(F)F
InChIInChI=1S/C10H10BrClF3N3O2/c1-18-8(10(13,14)15)6(11)7(17-18)9(20)16-4-2-3-5(12)19/h2-4H2,1H3,(H,16,20)
InChIKeyFGIMKDKGJUISSI-UHFFFAOYSA-N
MW376.56 g/mol
LogP2.48
Rot. Bonds5

About 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride

4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride (PubChem CID 19268221) has the molecular formula C10H10BrClF3N3O2 and a molecular weight of 376.56 g/mol. Its IUPAC name is 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride.

Molecular Properties

Compound Name4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride
PubChem CID19268221
Molecular FormulaC10H10BrClF3N3O2
Molecular Weight376.56 g/mol
Exact Mass374.96
IUPAC Name4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride
SMILESCn1nc(C(=O)NCCCC(=O)Cl)c(Br)c1C(F)(F)F
InChIInChI=1S/C10H10BrClF3N3O2/c1-18-8(10(13,14)15)6(11)7(17-18)9(20)16-4-2-3-5(12)19/h2-4H2,1H3,(H,16,20)
InChIKeyFGIMKDKGJUISSI-UHFFFAOYSA-N
XLogP2.48
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 52.48
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

4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268166
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268292
4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268210
4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride
CID 19480401
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268180
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268135
4-chloro-N-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268098
4-chloro-N-[2-(diethylamino)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268103
ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate
CID 19268224
4-[(1,5-dimethylpyrazole-3-carbonyl)amino]butanoyl chloride
CID 19279626
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268317
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19556262

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride?
The IUPAC name of 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride (CID 19268221) is 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride.
What is the SMILES notation for 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride?
The canonical SMILES for 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride is Cn1nc(C(=O)NCCCC(=O)Cl)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride?
The InChIKey is FGIMKDKGJUISSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF3N3O2/c1-18-8(10(13,14)15)6(11)7(17-18)9(20)16-4-2-3-5(12)19/h2-4H2,1H3,(H,16,20).
What are the key properties of 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride?
4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride has a molecular weight of 376.56 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride is sourced from PubChem (CID 19268221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).