cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid

C16H20N2O3 — CID 169144832

IUPACcyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)cn1.c1ccc(COC2CCC2)cc1
InChIInChI=1S/C11H14O.C5H6N2O2/c1-2-5-10(6-3-1)9-12-11-7-4-8-11;1-7-3-4(2-6-7)5(8)9/h1-3,5-6,11H,4,7-9H2;2-3H,1H3,(H,8,9)
InChIKeySUGGMJRJCKQXSP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.87
Rot. Bonds4

About cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid

cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid (PubChem CID 169144832) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Namecyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid
PubChem CID169144832
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namecyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)cn1.c1ccc(COC2CCC2)cc1
InChIInChI=1S/C11H14O.C5H6N2O2/c1-2-5-10(6-3-1)9-12-11-7-4-8-11;1-7-3-4(2-6-7)5(8)9/h1-3,5-6,11H,4,7-9H2;2-3H,1H3,(H,8,9)
InChIKeySUGGMJRJCKQXSP-UHFFFAOYSA-N
XLogP2.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95590699
[2-(1-methylpyrazol-4-yl)cyclopropyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 56821626
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
azane;cyclopentyloxymethylbenzene
CID 69411306
cyclopentyloxymethylbenzene;2-(ethylamino)-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 145269284
2-tert-butylphenol;cyclobutyloxymethylbenzene
CID 145450512
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
1-(4-phenylmethoxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 70721630
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460804
5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629723
4-(4-phenylmethoxypiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 120672848
4-[(4-methylcyclohexyl)oxymethyl]benzoic acid
CID 43185253

Frequently Asked Questions

What is the IUPAC name of cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid?
The IUPAC name of cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid (CID 169144832) is cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)cn1.c1ccc(COC2CCC2)cc1.
What is the InChIKey of cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid?
The InChIKey is SUGGMJRJCKQXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C5H6N2O2/c1-2-5-10(6-3-1)9-12-11-7-4-8-11;1-7-3-4(2-6-7)5(8)9/h1-3,5-6,11H,4,7-9H2;2-3H,1H3,(H,8,9).
What are the key properties of cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid?
cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 169144832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).