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

C12H12ClN3O2S — CID 116630110

IUPAC5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSc1ccc(N)c(Cl)c1
InChIInChI=1S/C12H12ClN3O2S/c1-16-11(8(5-15-16)12(17)18)6-19-7-2-3-10(14)9(13)4-7/h2-5H,6,14H2,1H3,(H,17,18)
InChIKeyGLTSIRPKEHBNED-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.65
Rot. Bonds4

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

5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630110) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630110
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSc1ccc(N)c(Cl)c1
InChIInChI=1S/C12H12ClN3O2S/c1-16-11(8(5-15-16)12(17)18)6-19-7-2-3-10(14)9(13)4-7/h2-5H,6,14H2,1H3,(H,17,18)
InChIKeyGLTSIRPKEHBNED-UHFFFAOYSA-N
XLogP2.65
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.65
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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629893
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630115
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline
CID 79150111
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630108
2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
CID 79149726
5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 136941689
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 79149177
1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
CID 116630073
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 116630110) is 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CSc1ccc(N)c(Cl)c1.
What is the InChIKey of 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is GLTSIRPKEHBNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-16-11(8(5-15-16)12(17)18)6-19-7-2-3-10(14)9(13)4-7/h2-5H,6,14H2,1H3,(H,17,18).
What are the key properties of 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 297.77 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).