2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid

C12H13N3O2S — CID 113457466

IUPAC2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
SMILESCn1cc(SCc2cccc(N)c2C(=O)O)cn1
InChIInChI=1S/C12H13N3O2S/c1-15-6-9(5-14-15)18-7-8-3-2-4-10(13)11(8)12(16)17/h2-6H,7,13H2,1H3,(H,16,17)
InChIKeyGOIMHFDOVLXIMV-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.99
Rot. Bonds4

About 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid

2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid (PubChem CID 113457466) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
PubChem CID113457466
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
SMILESCn1cc(SCc2cccc(N)c2C(=O)O)cn1
InChIInChI=1S/C12H13N3O2S/c1-15-6-9(5-14-15)18-7-8-3-2-4-10(13)11(8)12(16)17/h2-6H,7,13H2,1H3,(H,16,17)
InChIKeyGOIMHFDOVLXIMV-UHFFFAOYSA-N
XLogP1.99
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline
CID 61384653
methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate
CID 82975981
4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 107908925
2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104825782
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61384802
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63639574
3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 54969971
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 62895788
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136712481
N-ethyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyridin-2-amine
CID 62468038
1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
CID 62041072

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid (CID 113457466) is 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid is Cn1cc(SCc2cccc(N)c2C(=O)O)cn1.
What is the InChIKey of 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid?
The InChIKey is GOIMHFDOVLXIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15-6-9(5-14-15)18-7-8-3-2-4-10(13)11(8)12(16)17/h2-6H,7,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid?
2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 113457466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).