N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide

C8H9BrF3N3O — CID 19297551

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCn1cc(Br)cn1)C(F)(F)F
InChIInChI=1S/C8H9BrF3N3O/c9-6-4-14-15(5-6)3-1-2-13-7(16)8(10,11)12/h4-5H,1-3H2,(H,13,16)
InChIKeyUSYAIRDERNXYIJ-UHFFFAOYSA-N
MW300.08 g/mol
LogP1.71
Rot. Bonds4

About N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide

N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 19297551) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID19297551
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCn1cc(Br)cn1)C(F)(F)F
InChIInChI=1S/C8H9BrF3N3O/c9-6-4-14-15(5-6)3-1-2-13-7(16)8(10,11)12/h4-5H,1-3H2,(H,13,16)
InChIKeyUSYAIRDERNXYIJ-UHFFFAOYSA-N
XLogP1.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-1H-pyrazol-1-yl)-N-propylpropanamide
CID 19537573
2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide
CID 19537737
1-Acetyl-4-bromopyrazole
CID 4866686
3-(4-Bromo-1H-pyrazol-1-yl)propanamide
CID 45791238
2-(4-bromopyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
CID 19524595
2-(4-bromopyrazol-1-yl)-N-cyclopentylacetamide
CID 19524496
N-[2-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]ethyl]-2,2-dimethylpropanamide
CID 86779530
N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
CID 99598358
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 67477589
[3-(4-Bromopyrazol-1-yl)-2-fluoropropyl]carbamic acid
CID 129251231
tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate
CID 129281683
N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]acetamide
CID 157037813

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 19297551) is N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is O=C(NCCCn1cc(Br)cn1)C(F)(F)F.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is USYAIRDERNXYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c9-6-4-14-15(5-6)3-1-2-13-7(16)8(10,11)12/h4-5H,1-3H2,(H,13,16).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 300.08 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19297551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).