2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide

C15H17BrFN3O — CID 51217423

IUPAC2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
SMILESCc1cc(C)n(CCCNC(=O)c2cc(F)ccc2Br)n1
InChIInChI=1S/C15H17BrFN3O/c1-10-8-11(2)20(19-10)7-3-6-18-15(21)13-9-12(17)4-5-14(13)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,21)
InChIKeyHOOGRSCUXBSPJA-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.22
Rot. Bonds5

About 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide

2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide (PubChem CID 51217423) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
PubChem CID51217423
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
SMILESCc1cc(C)n(CCCNC(=O)c2cc(F)ccc2Br)n1
InChIInChI=1S/C15H17BrFN3O/c1-10-8-11(2)20(19-10)7-3-6-18-15(21)13-9-12(17)4-5-14(13)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,21)
InChIKeyHOOGRSCUXBSPJA-UHFFFAOYSA-N
XLogP3.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.22
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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,4-difluorobenzamide
CID 30288354
2-bromo-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-fluorobenzohydrazide
CID 9425057
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-hydroxybenzamide
CID 103830443
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
5-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluorobenzamide
CID 114536137
3-bromo-4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 103841414
4-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 114536121
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide
CID 87021338
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 18275614
5-amino-2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 115597258
2-bromo-5-fluoro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393425
2-bromo-5-fluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
CID 104627197

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide (CID 51217423) is 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide is Cc1cc(C)n(CCCNC(=O)c2cc(F)ccc2Br)n1.
What is the InChIKey of 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide?
The InChIKey is HOOGRSCUXBSPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c1-10-8-11(2)20(19-10)7-3-6-18-15(21)13-9-12(17)4-5-14(13)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,21).
What are the key properties of 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide?
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide has a molecular weight of 354.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide is sourced from PubChem (CID 51217423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).