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

C13H10Br2FN3O3 — CID 19502914

IUPAC2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)Nc2c(Br)cc(F)cc2Br)cn1
InChIInChI=1S/C13H10Br2FN3O3/c1-6(13(21)22)19-5-7(4-17-19)12(20)18-11-9(14)2-8(16)3-10(11)15/h2-6H,1H3,(H,18,20)(H,21,22)
InChIKeyVSBAHCPNYYZXLY-UHFFFAOYSA-N
MW435.05 g/mol
LogP3.45
Rot. Bonds4

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

2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19502914) has the molecular formula C13H10Br2FN3O3 and a molecular weight of 435.05 g/mol. Its IUPAC name is 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19502914
Molecular FormulaC13H10Br2FN3O3
Molecular Weight435.05 g/mol
Exact Mass432.91
IUPAC Name2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)Nc2c(Br)cc(F)cc2Br)cn1
InChIInChI=1S/C13H10Br2FN3O3/c1-6(13(21)22)19-5-7(4-17-19)12(20)18-11-9(14)2-8(16)3-10(11)15/h2-6H,1H3,(H,18,20)(H,21,22)
InChIKeyVSBAHCPNYYZXLY-UHFFFAOYSA-N
XLogP3.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.05
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,6-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502901
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502903
2-[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502866
2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504685
2-[4-[(4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19622155
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504805
2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504840
2-(4-carbamoylpyrazol-1-yl)propanoic acid
CID 19623315
(2S)-2-[4-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 97034160
2-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19622105
1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502515
2-[4-[[5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504744

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19502914) is 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)Nc2c(Br)cc(F)cc2Br)cn1.
What is the InChIKey of 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is VSBAHCPNYYZXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2FN3O3/c1-6(13(21)22)19-5-7(4-17-19)12(20)18-11-9(14)2-8(16)3-10(11)15/h2-6H,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 435.05 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19502914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).