3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide

C13H13BrFN3O — CID 47469080

IUPAC3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(NC(=O)CCc2ccc(Br)cc2F)cn1
InChIInChI=1S/C13H13BrFN3O/c1-18-8-11(7-16-18)17-13(19)5-3-9-2-4-10(14)6-12(9)15/h2,4,6-8H,3,5H2,1H3,(H,17,19)
InChIKeyWURKFTCFGZCCJA-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.89
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide

3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide (PubChem CID 47469080) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide
PubChem CID47469080
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(NC(=O)CCc2ccc(Br)cc2F)cn1
InChIInChI=1S/C13H13BrFN3O/c1-18-8-11(7-16-18)17-13(19)5-3-9-2-4-10(14)6-12(9)15/h2,4,6-8H,3,5H2,1H3,(H,17,19)
InChIKeyWURKFTCFGZCCJA-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide (CID 47469080) is 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide is Cn1cc(NC(=O)CCc2ccc(Br)cc2F)cn1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is WURKFTCFGZCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-18-8-11(7-16-18)17-13(19)5-3-9-2-4-10(14)6-12(9)15/h2,4,6-8H,3,5H2,1H3,(H,17,19).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide?
3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 326.17 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 47469080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).