1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid

C13H12N2O4 — CID 117404407

IUPAC1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCO2
InChIInChI=1S/C13H12N2O4/c1-7-8(3-4-11-12(7)19-6-18-11)10-5-9(13(16)17)14-15(10)2/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyUDVQLZYXDKSDMB-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.82
Rot. Bonds2

About 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid

1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid (PubChem CID 117404407) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
PubChem CID117404407
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCO2
InChIInChI=1S/C13H12N2O4/c1-7-8(3-4-11-12(7)19-6-18-11)10-5-9(13(16)17)14-15(10)2/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyUDVQLZYXDKSDMB-UHFFFAOYSA-N
XLogP1.82
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117468837
5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117465705
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117493530
5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117481035
5-(7-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117414535
1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125
5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid
CID 117489528
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
1-methyl-5-(7-methyl-2,3-dihydro-1H-inden-4-yl)pyrazole-3-carboxylic acid
CID 117394178
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid (CID 117404407) is 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid is Cc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCO2.
What is the InChIKey of 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid?
The InChIKey is UDVQLZYXDKSDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7-8(3-4-11-12(7)19-6-18-11)10-5-9(13(16)17)14-15(10)2/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid?
1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117404407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).