2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid

C8H10BrN3O3 — CID 127019911

IUPAC2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1cnn(C)c1Br)C(=O)O
InChIInChI=1S/C8H10BrN3O3/c1-4(8(14)15)11-7(13)5-3-10-12(2)6(5)9/h3-4H,1-2H3,(H,11,13)(H,14,15)
InChIKeyCIFMSTHAYRAOFK-UHFFFAOYSA-N
MW276.09 g/mol
LogP0.39
Rot. Bonds3

About 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid

2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 127019911) has the molecular formula C8H10BrN3O3 and a molecular weight of 276.09 g/mol. Its IUPAC name is 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID127019911
Molecular FormulaC8H10BrN3O3
Molecular Weight276.09 g/mol
Exact Mass274.99
IUPAC Name2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1cnn(C)c1Br)C(=O)O
InChIInChI=1S/C8H10BrN3O3/c1-4(8(14)15)11-7(13)5-3-10-12(2)6(5)9/h3-4H,1-2H3,(H,11,13)(H,14,15)
InChIKeyCIFMSTHAYRAOFK-UHFFFAOYSA-N
XLogP0.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 131020849
2-[(5-ethyl-1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 115731144
(2S)-2-[(5-ethyl-1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 103790993
(2R)-2-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 54991451
2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]acetic acid
CID 115048925
5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 130626828
2-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120523692
(2R)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 78972778
5-bromo-N-(1-bromo-2-methylpropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 130702723
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188
1,5-dimethyl-N-(3-oxopentan-2-yl)pyrazole-4-carboxamide
CID 64991676
(2S)-2-[(3-chloropyridine-4-carbonyl)amino]propanoic acid
CID 66462207

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid (CID 127019911) is 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid is CC(NC(=O)c1cnn(C)c1Br)C(=O)O.
What is the InChIKey of 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is CIFMSTHAYRAOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O3/c1-4(8(14)15)11-7(13)5-3-10-12(2)6(5)9/h3-4H,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid?
2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 276.09 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 127019911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).