2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one

C11H18N2O3 — CID 66022136

IUPAC2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one
SMILESCOCc1cc(=O)n(C2CCCCC2O)[nH]1
InChIInChI=1S/C11H18N2O3/c1-16-7-8-6-11(15)13(12-8)9-4-2-3-5-10(9)14/h6,9-10,12,14H,2-5,7H2,1H3
InChIKeyMQGTUZAAFHHXGS-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.80
Rot. Bonds3

About 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one

2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one (PubChem CID 66022136) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one
PubChem CID66022136
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one
SMILESCOCc1cc(=O)n(C2CCCCC2O)[nH]1
InChIInChI=1S/C11H18N2O3/c1-16-7-8-6-11(15)13(12-8)9-4-2-3-5-10(9)14/h6,9-10,12,14H,2-5,7H2,1H3
InChIKeyMQGTUZAAFHHXGS-UHFFFAOYSA-N
XLogP0.80
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one (CID 66022136) is 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one is COCc1cc(=O)n(C2CCCCC2O)[nH]1.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one?
The InChIKey is MQGTUZAAFHHXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-16-7-8-6-11(15)13(12-8)9-4-2-3-5-10(9)14/h6,9-10,12,14H,2-5,7H2,1H3.
What are the key properties of 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one?
2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one has a molecular weight of 226.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclohexyl)-5-(methoxymethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).