2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid

C10H12BrN5O2 — CID 107461479

IUPAC2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
SMILESCc1nn(C)c(Cn2cc(CC(=O)O)nn2)c1Br
InChIInChI=1S/C10H12BrN5O2/c1-6-10(11)8(15(2)13-6)5-16-4-7(12-14-16)3-9(17)18/h4H,3,5H2,1-2H3,(H,17,18)
InChIKeyXQUWBZTUEXNVPT-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.76
Rot. Bonds4

About 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid

2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461479) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461479
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
SMILESCc1nn(C)c(Cn2cc(CC(=O)O)nn2)c1Br
InChIInChI=1S/C10H12BrN5O2/c1-6-10(11)8(15(2)13-6)5-16-4-7(12-14-16)3-9(17)18/h4H,3,5H2,1-2H3,(H,17,18)
InChIKeyXQUWBZTUEXNVPT-UHFFFAOYSA-N
XLogP0.76
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid (CID 107461479) is 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid is Cc1nn(C)c(Cn2cc(CC(=O)O)nn2)c1Br.
What is the InChIKey of 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is XQUWBZTUEXNVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-6-10(11)8(15(2)13-6)5-16-4-7(12-14-16)3-9(17)18/h4H,3,5H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 314.14 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).