4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride

C15H19ClF3N3O2 — CID 19523661

IUPAC4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride
SMILESO=C(Cl)CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCCCC2
InChIInChI=1S/C15H19ClF3N3O2/c16-12(23)7-4-8-20-13(24)9-22-11-6-3-1-2-5-10(11)14(21-22)15(17,18)19/h1-9H2,(H,20,24)
InChIKeyBOIBGRXUNOFOGI-UHFFFAOYSA-N
MW365.78 g/mol
LogP2.83
Rot. Bonds6

About 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride

4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride (PubChem CID 19523661) has the molecular formula C15H19ClF3N3O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride.

Molecular Properties

Compound Name4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride
PubChem CID19523661
Molecular FormulaC15H19ClF3N3O2
Molecular Weight365.78 g/mol
Exact Mass365.11
IUPAC Name4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride
SMILESO=C(Cl)CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCCCC2
InChIInChI=1S/C15H19ClF3N3O2/c16-12(23)7-4-8-20-13(24)9-22-11-6-3-1-2-5-10(11)14(21-22)15(17,18)19/h1-9H2,(H,20,24)
InChIKeyBOIBGRXUNOFOGI-UHFFFAOYSA-N
XLogP2.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 52.83
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-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 19590958
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 92614007
N-cycloheptyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527311
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 139020013
N-[2-(3-methylpyrazol-1-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 16677485
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 788042
N-butan-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 3136365
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
N-[(2-methyltriazol-4-yl)methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 136565212
N-(2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527286
N-[[(2R)-6-oxopiperidin-2-yl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 167804104
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523810

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride?
The IUPAC name of 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride (CID 19523661) is 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride.
What is the SMILES notation for 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride?
The canonical SMILES for 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride is O=C(Cl)CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCCCC2.
What is the InChIKey of 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride?
The InChIKey is BOIBGRXUNOFOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O2/c16-12(23)7-4-8-20-13(24)9-22-11-6-3-1-2-5-10(11)14(21-22)15(17,18)19/h1-9H2,(H,20,24).
What are the key properties of 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride?
4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride has a molecular weight of 365.78 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]butanoyl chloride is sourced from PubChem (CID 19523661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).