N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C9H7BrF7N3O — CID 19282854

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(NCCn1cc(Br)cn1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7BrF7N3O/c10-5-3-19-20(4-5)2-1-18-6(21)7(11,12)8(13,14)9(15,16)17/h3-4H,1-2H2,(H,18,21)
InChIKeyHJZCBQSMSFIJQG-UHFFFAOYSA-N
MW386.07 g/mol
LogP2.59
Rot. Bonds5

About N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19282854) has the molecular formula C9H7BrF7N3O and a molecular weight of 386.07 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19282854
Molecular FormulaC9H7BrF7N3O
Molecular Weight386.07 g/mol
Exact Mass384.97
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(NCCn1cc(Br)cn1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7BrF7N3O/c10-5-3-19-20(4-5)2-1-18-6(21)7(11,12)8(13,14)9(15,16)17/h3-4H,1-2H2,(H,18,21)
InChIKeyHJZCBQSMSFIJQG-UHFFFAOYSA-N
XLogP2.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.07
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-1H-pyrazol-1-yl)-N-propylpropanamide
CID 19537573
N-[2-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]ethyl]-2,2-dimethylpropanamide
CID 86779530
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 4620639
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 19282850
N-[2-(4-chloropyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19283458
2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 19292381
N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 19297551
N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19297555
2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
CID 19328081
N-[3-(4-chloropyrazol-1-yl)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19330318
2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide
CID 19332323
2-(4-Bromo-1H-pyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 52176175

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19282854) is N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is O=C(NCCn1cc(Br)cn1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is HJZCBQSMSFIJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF7N3O/c10-5-3-19-20(4-5)2-1-18-6(21)7(11,12)8(13,14)9(15,16)17/h3-4H,1-2H2,(H,18,21).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 386.07 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19282854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).