5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid

C14H14N2O4S — CID 116629946

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O4S/c1-16-11(10(7-15-16)14(17)18)8-21-9-2-3-12-13(6-9)20-5-4-19-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)
InChIKeyPCIOAUXZEZBZJB-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.18
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629946) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID116629946
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O4S/c1-16-11(10(7-15-16)14(17)18)8-21-9-2-3-12-13(6-9)20-5-4-19-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)
InChIKeyPCIOAUXZEZBZJB-UHFFFAOYSA-N
XLogP2.18
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
5-[(4-acetamidophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629893
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43416927
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 115479221
1-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
CID 116630073
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589588
1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid
CID 82488960
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43351592
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 65360475
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630108
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid (CID 116629946) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is PCIOAUXZEZBZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-16-11(10(7-15-16)14(17)18)8-21-9-2-3-12-13(6-9)20-5-4-19-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,18).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).