5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid

C14H22N2O3 — CID 116629783

IUPAC5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCC1CCCC(OCc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C14H22N2O3/c1-3-10-5-4-6-11(7-10)19-9-13-12(14(17)18)8-15-16(13)2/h8,10-11H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyPEOUSWLFOUXFIN-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.60
Rot. Bonds5

About 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629783) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116629783
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCC1CCCC(OCc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C14H22N2O3/c1-3-10-5-4-6-11(7-10)19-9-13-12(14(17)18)8-15-16(13)2/h8,10-11H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyPEOUSWLFOUXFIN-UHFFFAOYSA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629723
5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632078
5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 102959576
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
5-[[(1-ethylpiperidin-4-yl)methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631025
1-methyl-5-[[(4-propylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630994
1-methyl-5-[[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631301
4-(3-ethylcyclohexyl)oxy-6-methylpyridine-3-carboxylic acid
CID 81226169
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid (CID 116629783) is 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid is CCC1CCCC(OCc2c(C(=O)O)cnn2C)C1.
What is the InChIKey of 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is PEOUSWLFOUXFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-10-5-4-6-11(7-10)19-9-13-12(14(17)18)8-15-16(13)2/h8,10-11H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).