4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one

C13H20N2O3 — CID 114636426

IUPAC4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one
SMILESCOc1cnn(C(C)C)c1C1(O)CCC(=O)CC1
InChIInChI=1S/C13H20N2O3/c1-9(2)15-12(11(18-3)8-14-15)13(17)6-4-10(16)5-7-13/h8-9,17H,4-7H2,1-3H3
InChIKeyCZZYFQPHURJSQG-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.80
Rot. Bonds3

About 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one

4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one (PubChem CID 114636426) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one
PubChem CID114636426
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one
SMILESCOc1cnn(C(C)C)c1C1(O)CCC(=O)CC1
InChIInChI=1S/C13H20N2O3/c1-9(2)15-12(11(18-3)8-14-15)13(17)6-4-10(16)5-7-13/h8-9,17H,4-7H2,1-3H3
InChIKeyCZZYFQPHURJSQG-UHFFFAOYSA-N
XLogP1.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-1-propylpiperidin-4-ol
CID 114633692
2-ethyl-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-methyloxan-4-ol
CID 114635866
2-tert-butyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-ol
CID 114633215
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 114637834
5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole
CID 114665739
4-methoxy-5-methyl-1-propan-2-ylpyrazole
CID 149332345
3-amino-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2,3-dihydroinden-1-ol
CID 107089583
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopropyl)methanamine
CID 114658533
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2-methyloxan-2-yl)methanol
CID 114645058
(3,3-difluorocyclopentyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114215584
(2,2-dimethylcyclohexyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 107187571
3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-methyl-N-propylcyclopentan-1-amine
CID 114664853

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one (CID 114636426) is 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one is COc1cnn(C(C)C)c1C1(O)CCC(=O)CC1.
What is the InChIKey of 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one?
The InChIKey is CZZYFQPHURJSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)15-12(11(18-3)8-14-15)13(17)6-4-10(16)5-7-13/h8-9,17H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one?
4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one has a molecular weight of 252.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one is sourced from PubChem (CID 114636426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).