5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid

C13H15N3O2S — CID 116630108

IUPAC5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cccc(SCc2c(C(=O)O)cnn2C)c1N
InChIInChI=1S/C13H15N3O2S/c1-8-4-3-5-11(12(8)14)19-7-10-9(13(17)18)6-15-16(10)2/h3-6H,7,14H2,1-2H3,(H,17,18)
InChIKeyCKMLHKGFJLSFFK-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.30
Rot. Bonds4

About 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630108) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630108
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cccc(SCc2c(C(=O)O)cnn2C)c1N
InChIInChI=1S/C13H15N3O2S/c1-8-4-3-5-11(12(8)14)19-7-10-9(13(17)18)6-15-16(10)2/h3-6H,7,14H2,1-2H3,(H,17,18)
InChIKeyCKMLHKGFJLSFFK-UHFFFAOYSA-N
XLogP2.30
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.30
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

5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630115
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
CID 116630073
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068
5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629893
5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 136941689
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630087
2-[(2,5-dimethylpyrazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147512
ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630100
2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 79146518

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 116630108) is 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is Cc1cccc(SCc2c(C(=O)O)cnn2C)c1N.
What is the InChIKey of 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is CKMLHKGFJLSFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-4-3-5-11(12(8)14)19-7-10-9(13(17)18)6-15-16(10)2/h3-6H,7,14H2,1-2H3,(H,17,18).
What are the key properties of 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).