1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid

C11H11N3O2S — CID 116630122

IUPAC1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSc1ccncc1
InChIInChI=1S/C11H11N3O2S/c1-14-10(9(6-13-14)11(15)16)7-17-8-2-4-12-5-3-8/h2-6H,7H2,1H3,(H,15,16)
InChIKeyAWXDQHMNMSDKRW-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.81
Rot. Bonds4

About 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid

1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid (PubChem CID 116630122) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
PubChem CID116630122
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSc1ccncc1
InChIInChI=1S/C11H11N3O2S/c1-14-10(9(6-13-14)11(15)16)7-17-8-2-4-12-5-3-8/h2-6H,7H2,1H3,(H,15,16)
InChIKeyAWXDQHMNMSDKRW-UHFFFAOYSA-N
XLogP1.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629893
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630068
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
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973
5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630087
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 166202894
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid (CID 116630122) is 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CSc1ccncc1.
What is the InChIKey of 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is AWXDQHMNMSDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-14-10(9(6-13-14)11(15)16)7-17-8-2-4-12-5-3-8/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid?
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).