1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid

C13H13N5O2 — CID 106105286

IUPAC1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
SMILESCn1ccc(CCn2nnc3c(C(=O)O)cccc32)n1
InChIInChI=1S/C13H13N5O2/c1-17-7-5-9(15-17)6-8-18-11-4-2-3-10(13(19)20)12(11)14-16-18/h2-5,7H,6,8H2,1H3,(H,19,20)
InChIKeyMYUCXRGFUUOSSS-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.11
Rot. Bonds4

About 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid

1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid (PubChem CID 106105286) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
PubChem CID106105286
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
SMILESCn1ccc(CCn2nnc3c(C(=O)O)cccc32)n1
InChIInChI=1S/C13H13N5O2/c1-17-7-5-9(15-17)6-8-18-11-4-2-3-10(13(19)20)12(11)14-16-18/h2-5,7H,6,8H2,1H3,(H,19,20)
InChIKeyMYUCXRGFUUOSSS-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

1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
CID 106337038
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid (CID 106105286) is 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid is Cn1ccc(CCn2nnc3c(C(=O)O)cccc32)n1.
What is the InChIKey of 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The InChIKey is MYUCXRGFUUOSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-17-7-5-9(15-17)6-8-18-11-4-2-3-10(13(19)20)12(11)14-16-18/h2-5,7H,6,8H2,1H3,(H,19,20).
What are the key properties of 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid?
1-[2-(1-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 1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 106105286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).