3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid

C12H16BrN5O2 — CID 107460948

IUPAC3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid
SMILESCCc1nn(C)c(Cn2cc(CCC(=O)O)nn2)c1Br
InChIInChI=1S/C12H16BrN5O2/c1-3-9-12(13)10(17(2)15-9)7-18-6-8(14-16-18)4-5-11(19)20/h6H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyDNXMNKNYYQIXLR-UHFFFAOYSA-N
MW342.20 g/mol
LogP1.40
Rot. Bonds6

About 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid

3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460948) has the molecular formula C12H16BrN5O2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460948
Molecular FormulaC12H16BrN5O2
Molecular Weight342.20 g/mol
Exact Mass341.05
IUPAC Name3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid
SMILESCCc1nn(C)c(Cn2cc(CCC(=O)O)nn2)c1Br
InChIInChI=1S/C12H16BrN5O2/c1-3-9-12(13)10(17(2)15-9)7-18-6-8(14-16-18)4-5-11(19)20/h6H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyDNXMNKNYYQIXLR-UHFFFAOYSA-N
XLogP1.40
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103107863
N-[[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66194590
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461479
3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107461013
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538802
3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 107461079
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107460628
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid (CID 107460948) is 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid is CCc1nn(C)c(Cn2cc(CCC(=O)O)nn2)c1Br.
What is the InChIKey of 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is DNXMNKNYYQIXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2/c1-3-9-12(13)10(17(2)15-9)7-18-6-8(14-16-18)4-5-11(19)20/h6H,3-5,7H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 342.20 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).