5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid

C9H15N3O2S — CID 116630087

IUPAC5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSCCCN
InChIInChI=1S/C9H15N3O2S/c1-12-8(6-15-4-2-3-10)7(5-11-12)9(13)14/h5H,2-4,6,10H2,1H3,(H,13,14)
InChIKeyHUDUKONDIHYMSL-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.70
Rot. Bonds6

About 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid

5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630087) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID116630087
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSCCCN
InChIInChI=1S/C9H15N3O2S/c1-12-8(6-15-4-2-3-10)7(5-11-12)9(13)14/h5H,2-4,6,10H2,1H3,(H,13,14)
InChIKeyHUDUKONDIHYMSL-UHFFFAOYSA-N
XLogP0.70
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630063
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 117218023
1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
CID 116630073
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630108
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 136941689
5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629893
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630115

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid (CID 116630087) is 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CSCCCN.
What is the InChIKey of 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is HUDUKONDIHYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-12-8(6-15-4-2-3-10)7(5-11-12)9(13)14/h5H,2-4,6,10H2,1H3,(H,13,14).
What are the key properties of 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).