5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid

C17H22N2O3 — CID 117487199

IUPAC5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(CC(C)(C)C)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C17H22N2O3/c1-17(2,3)10-11-6-7-15(22-5)12(8-11)14-9-13(16(20)21)18-19(14)4/h6-9H,10H2,1-5H3,(H,20,21)
InChIKeyIGAJXVACRYJWHQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.38
Rot. Bonds4

About 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid

5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117487199) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117487199
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(CC(C)(C)C)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C17H22N2O3/c1-17(2,3)10-11-6-7-15(22-5)12(8-11)14-9-13(16(20)21)18-19(14)4/h6-9H,10H2,1-5H3,(H,20,21)
InChIKeyIGAJXVACRYJWHQ-UHFFFAOYSA-N
XLogP3.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(5-cyclopentyl-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117484183
5-[2,4-dimethoxy-3-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117491526
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid
CID 117467353
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-(7-methoxy-1-methylindol-4-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459377
5-(4-methoxy-1-methylindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459375
5-(2-fluoro-3-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414686
5-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117453356
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid (CID 117487199) is 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid is COc1ccc(CC(C)(C)C)cc1-c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IGAJXVACRYJWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)10-11-6-7-15(22-5)12(8-11)14-9-13(16(20)21)18-19(14)4/h6-9H,10H2,1-5H3,(H,20,21).
What are the key properties of 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid?
5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117487199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).