3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid

C13H13N5O2 — CID 103007353

IUPAC3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
SMILESCn1nccc1CCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H13N5O2/c1-17-9(5-7-14-17)6-8-18-12-10(13(19)20)3-2-4-11(12)15-16-18/h2-5,7H,6,8H2,1H3,(H,19,20)
InChIKeyOYJBXRWQGXLHKB-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.11
Rot. Bonds4

About 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid

3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid (PubChem CID 103007353) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
PubChem CID103007353
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
SMILESCn1nccc1CCn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H13N5O2/c1-17-9(5-7-14-17)6-8-18-12-10(13(19)20)3-2-4-11(12)15-16-18/h2-5,7H,6,8H2,1H3,(H,19,20)
InChIKeyOYJBXRWQGXLHKB-UHFFFAOYSA-N
XLogP1.11
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
CID 114700672
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807
3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
CID 106293446
3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 103002882

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid (CID 103007353) is 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid is Cn1nccc1CCn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The InChIKey is OYJBXRWQGXLHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-17-9(5-7-14-17)6-8-18-12-10(13(19)20)3-2-4-11(12)15-16-18/h2-5,7H,6,8H2,1H3,(H,19,20).
What are the key properties of 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid?
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 103007353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).