4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid

C14H16N2O3 — CID 114274380

IUPAC4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid
SMILESCCOc1cnn(Cc2ccc(C(=O)O)cc2C)c1
InChIInChI=1S/C14H16N2O3/c1-3-19-13-7-15-16(9-13)8-12-5-4-11(14(17)18)6-10(12)2/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyWEULBUZCKGOMCK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.34
Rot. Bonds5

About 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid

4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid (PubChem CID 114274380) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid
PubChem CID114274380
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid
SMILESCCOc1cnn(Cc2ccc(C(=O)O)cc2C)c1
InChIInChI=1S/C14H16N2O3/c1-3-19-13-7-15-16(9-13)8-12-5-4-11(14(17)18)6-10(12)2/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyWEULBUZCKGOMCK-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
[4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylphenyl]methanamine
CID 114273801
3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102765633
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 116800034
2-amino-3-(4-ethoxypyrazol-1-yl)-2-methylpropanoic acid
CID 165486179
1-[[4-(cyanomethoxy)-2-methylphenyl]methyl]pyrazole-4-carboxamide
CID 174751825
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid (CID 114274380) is 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid is CCOc1cnn(Cc2ccc(C(=O)O)cc2C)c1.
What is the InChIKey of 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid?
The InChIKey is WEULBUZCKGOMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-13-7-15-16(9-13)8-12-5-4-11(14(17)18)6-10(12)2/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid?
4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114274380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).