5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid

C14H16N2O3 — CID 82301522

IUPAC5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(OCCn2nc(C(=O)O)cc2C)cc1
InChIInChI=1S/C14H16N2O3/c1-10-3-5-12(6-4-10)19-8-7-16-11(2)9-13(15-16)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyNCNKMAHNBWCWAX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.28
Rot. Bonds5

About 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid

5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid (PubChem CID 82301522) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
PubChem CID82301522
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(OCCn2nc(C(=O)O)cc2C)cc1
InChIInChI=1S/C14H16N2O3/c1-10-3-5-12(6-4-10)19-8-7-16-11(2)9-13(15-16)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyNCNKMAHNBWCWAX-UHFFFAOYSA-N
XLogP2.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
1-(cyclopropylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 90351295
2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 94760820
1-(cyclobutylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 90351294
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
5-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid
CID 23732214
5-methyl-2-[2-(3-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301521
4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid
CID 82513648
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid (CID 82301522) is 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid is Cc1ccc(OCCn2nc(C(=O)O)cc2C)cc1.
What is the InChIKey of 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid?
The InChIKey is NCNKMAHNBWCWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-3-5-12(6-4-10)19-8-7-16-11(2)9-13(15-16)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid?
5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 82301522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).