5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid

C15H18N2O3 — CID 82093635

IUPAC5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(OCCc2cc(C(=O)O)nn2C)c(C)c1
InChIInChI=1S/C15H18N2O3/c1-10-4-5-14(11(2)8-10)20-7-6-12-9-13(15(18)19)16-17(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyCTURASJTYWNHGB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.36
Rot. Bonds5

About 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid

5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 82093635) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID82093635
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(OCCc2cc(C(=O)O)nn2C)c(C)c1
InChIInChI=1S/C15H18N2O3/c1-10-4-5-14(11(2)8-10)20-7-6-12-9-13(15(18)19)16-17(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyCTURASJTYWNHGB-UHFFFAOYSA-N
XLogP2.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 82093641
5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid
CID 66958663
5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090132
5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 117217155
1-methyl-5-(methylaminomethyl)pyrazole-3-carboxylic acid
CID 117217130
1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217191
1-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanone
CID 103002738
1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
CID 2949443
5-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090734
1-[2-(2,4-dimethylphenoxy)ethyl]pyrazol-3-amine
CID 63316415
3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 94281950
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid (CID 82093635) is 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid is Cc1ccc(OCCc2cc(C(=O)O)nn2C)c(C)c1.
What is the InChIKey of 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is CTURASJTYWNHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-4-5-14(11(2)8-10)20-7-6-12-9-13(15(18)19)16-17(12)3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid?
5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82093635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).