3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid

C16H17N3O3 — CID 115108555

IUPAC3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCOc1cccc2c(-c3cc(C(=O)O)n(C)n3)c(C)n(C)c12
InChIInChI=1S/C16H17N3O3/c1-9-14(11-8-12(16(20)21)19(3)17-11)10-6-5-7-13(22-4)15(10)18(9)2/h5-8H,1-4H3,(H,20,21)
InChIKeyYMEKDHTTZUGGPI-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.59
Rot. Bonds3

About 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid

3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 115108555) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid
PubChem CID115108555
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid
SMILESCOc1cccc2c(-c3cc(C(=O)O)n(C)n3)c(C)n(C)c12
InChIInChI=1S/C16H17N3O3/c1-9-14(11-8-12(16(20)21)19(3)17-11)10-6-5-7-13(22-4)15(10)18(9)2/h5-8H,1-4H3,(H,20,21)
InChIKeyYMEKDHTTZUGGPI-UHFFFAOYSA-N
XLogP2.59
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
3-(7-fluoro-1,2-dimethylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 115108534
3-(7-chloro-2-methyl-1H-indol-3-yl)-1-methylpyrazole-5-carboxylic acid
CID 136986034
7-methoxy-1,4-dimethylindole-2-carboxylic acid
CID 83486446
1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 13370519
3-(4-hydroxy-1-methylindol-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 136985713
1-(3-chloro-7-methoxy-1-methylindol-2-yl)ethanone
CID 115042358
3-(5-methoxy-1-methylindol-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 115107842
7-methoxy-1,2,3-trimethylindole-5-carboxylic acid
CID 84696644
(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
CID 82269385
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482
3-(5-amino-1,2-oxazol-3-yl)-1,2-dimethylindol-7-ol
CID 115108539

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid (CID 115108555) is 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid is COc1cccc2c(-c3cc(C(=O)O)n(C)n3)c(C)n(C)c12.
What is the InChIKey of 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is YMEKDHTTZUGGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-9-14(11-8-12(16(20)21)19(3)17-11)10-6-5-7-13(22-4)15(10)18(9)2/h5-8H,1-4H3,(H,20,21).
What are the key properties of 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid?
3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 115108555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).