5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid

C13H20N2O3 — CID 116629723

IUPAC5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1COC1CCCCCC1
InChIInChI=1S/C13H20N2O3/c1-15-12(11(8-14-15)13(16)17)9-18-10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3,(H,16,17)
InChIKeyXGARYTPOQIEYKO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.36
Rot. Bonds4

About 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid

5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629723) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID116629723
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1COC1CCCCCC1
InChIInChI=1S/C13H20N2O3/c1-15-12(11(8-14-15)13(16)17)9-18-10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3,(H,16,17)
InChIKeyXGARYTPOQIEYKO-UHFFFAOYSA-N
XLogP2.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629783
5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 102959576
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632032
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
1-methyl-5-[[methyl-(2-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631998
1-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630146
5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632078
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759

Frequently Asked Questions

What is the IUPAC name of 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid (CID 116629723) is 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1COC1CCCCCC1.
What is the InChIKey of 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is XGARYTPOQIEYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15-12(11(8-14-15)13(16)17)9-18-10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid?
5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).