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

C14H17N3O3S — CID 116630115

IUPAC5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOc1ccc(N)c(SCc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C14H17N3O3S/c1-3-20-9-4-5-11(15)13(6-9)21-8-12-10(14(18)19)7-16-17(12)2/h4-7H,3,8,15H2,1-2H3,(H,18,19)
InChIKeyGLVPHUXJIQSVOZ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.39
Rot. Bonds6

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

5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630115) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630115
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOc1ccc(N)c(SCc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C14H17N3O3S/c1-3-20-9-4-5-11(15)13(6-9)21-8-12-10(14(18)19)7-16-17(12)2/h4-7H,3,8,15H2,1-2H3,(H,18,19)
InChIKeyGLVPHUXJIQSVOZ-UHFFFAOYSA-N
XLogP2.39
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630100
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline
CID 79534264
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630108
2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
CID 79512385
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505
2-(2-amino-5-ethoxyphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 79526927
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 136941689
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 79515830

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 116630115) is 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is CCOc1ccc(N)c(SCc2c(C(=O)O)cnn2C)c1.
What is the InChIKey of 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is GLVPHUXJIQSVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-20-9-4-5-11(15)13(6-9)21-8-12-10(14(18)19)7-16-17(12)2/h4-7H,3,8,15H2,1-2H3,(H,18,19).
What are the key properties of 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).