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

C10H16N2O3S — CID 116630063

IUPAC5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCOCCCSCc1c(C(=O)O)cnn1C
InChIInChI=1S/C10H16N2O3S/c1-12-9(7-16-5-3-4-15-2)8(6-11-12)10(13)14/h6H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyZATQQZYJRRRDRG-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.39
Rot. Bonds7

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

5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630063) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID116630063
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCOCCCSCc1c(C(=O)O)cnn1C
InChIInChI=1S/C10H16N2O3S/c1-12-9(7-16-5-3-4-15-2)8(6-11-12)10(13)14/h6H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyZATQQZYJRRRDRG-UHFFFAOYSA-N
XLogP1.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630087
5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630467
5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
5-(2-methoxyethylamino)-1-methylpyrazole-4-carboxylic acid
CID 142758448
5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629778
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
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
4-(3-methoxypropylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
CID 19623815

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid (CID 116630063) is 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid is COCCCSCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ZATQQZYJRRRDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-12-9(7-16-5-3-4-15-2)8(6-11-12)10(13)14/h6H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 244.32 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).