3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

C13H10Br2FN3O3 — CID 19506479

IUPAC3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(C(=O)Nc2c(Br)cc(F)cc2Br)n1
InChIInChI=1S/C13H10Br2FN3O3/c14-8-5-7(16)6-9(15)12(8)17-13(22)10-1-3-19(18-10)4-2-11(20)21/h1,3,5-6H,2,4H2,(H,17,22)(H,20,21)
InChIKeyPQBWKNZFQAHHGF-UHFFFAOYSA-N
MW435.05 g/mol
LogP3.27
Rot. Bonds5

About 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19506479) has the molecular formula C13H10Br2FN3O3 and a molecular weight of 435.05 g/mol. Its IUPAC name is 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19506479
Molecular FormulaC13H10Br2FN3O3
Molecular Weight435.05 g/mol
Exact Mass432.91
IUPAC Name3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(C(=O)Nc2c(Br)cc(F)cc2Br)n1
InChIInChI=1S/C13H10Br2FN3O3/c14-8-5-7(16)6-9(15)12(8)17-13(22)10-1-3-19(18-10)4-2-11(20)21/h1,3,5-6H,2,4H2,(H,17,22)(H,20,21)
InChIKeyPQBWKNZFQAHHGF-UHFFFAOYSA-N
XLogP3.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.05
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506486
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598
3-[3-[(4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506568
3-[3-[(4-acetylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506493
N-[3-fluoro-5-[[1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]phenyl]-1-(2-methoxyethyl)pyrazole-3-carboxamide
CID 166224452
3-[3-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506596
3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506618
3-[3-[3-(dimethylamino)propylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506557
3-[3-[(1-benzylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506527
3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19470444
3-[3-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506544
3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19470410

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19506479) is 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1ccc(C(=O)Nc2c(Br)cc(F)cc2Br)n1.
What is the InChIKey of 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is PQBWKNZFQAHHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2FN3O3/c14-8-5-7(16)6-9(15)12(8)17-13(22)10-1-3-19(18-10)4-2-11(20)21/h1,3,5-6H,2,4H2,(H,17,22)(H,20,21).
What are the key properties of 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 435.05 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19506479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).