1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid

C13H14N2O3 — CID 117216813

IUPAC1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
SMILESCCn1ncc(COc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N2O3/c1-2-15-12(13(16)17)10(8-14-15)9-18-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyLYKSJDWYRQZFNE-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.18
Rot. Bonds5

About 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid

1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid (PubChem CID 117216813) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
PubChem CID117216813
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
SMILESCCn1ncc(COc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N2O3/c1-2-15-12(13(16)17)10(8-14-15)9-18-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyLYKSJDWYRQZFNE-UHFFFAOYSA-N
XLogP2.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216611
4-(ethoxymethyl)-1-ethylpyrazole-5-carboxylic acid
CID 117216852
4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid
CID 117216650
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
CID 117217970
1-(1-ethyl-4-methoxypyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638771
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
4-[(cyclopentylamino)methyl]-1-ethylpyrazole-5-carboxylic acid
CID 117216786
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490881
5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217942
1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
CID 117217936
4-[2-[di(propan-2-yl)carbamoyl]phenyl]-1-ethylpyrazole-5-carboxylic acid
CID 122569219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid (CID 117216813) is 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid is CCn1ncc(COc2ccccc2)c1C(=O)O.
What is the InChIKey of 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid?
The InChIKey is LYKSJDWYRQZFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-15-12(13(16)17)10(8-14-15)9-18-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H,16,17).
What are the key properties of 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid?
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 117216813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).