1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid

C15H22N2O3 — CID 103574848

IUPAC1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESCCc1cc(CC2(C(=O)O)CCCCC2=O)n(CC)n1
InChIInChI=1S/C15H22N2O3/c1-3-11-9-12(17(4-2)16-11)10-15(14(19)20)8-6-5-7-13(15)18/h9H,3-8,10H2,1-2H3,(H,19,20)
InChIKeyKGDZSPXBPMUMEQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.22
Rot. Bonds5

About 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid

1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103574848) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
PubChem CID103574848
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESCCc1cc(CC2(C(=O)O)CCCCC2=O)n(CC)n1
InChIInChI=1S/C15H22N2O3/c1-3-11-9-12(17(4-2)16-11)10-15(14(19)20)8-6-5-7-13(15)18/h9H,3-8,10H2,1-2H3,(H,19,20)
InChIKeyKGDZSPXBPMUMEQ-UHFFFAOYSA-N
XLogP2.22
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797283
1,3-diethyl-5-[(2-methylpyrrolidin-2-yl)methyl]pyrazole
CID 66465543
2-oxo-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 103574903
1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 116600727
[4-[(1,3-diethylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66025190
2-(1,3-diethylpyrazol-5-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580582
1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574833
2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 79117007
2-[(1,3-diethylpyrazol-5-yl)methyl]cyclohexane-1-carboxylic acid
CID 81008075
1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole
CID 112564455
2-cyclopropyl-3-(1,3-diethylpyrazol-5-yl)-2-methylpropanoic acid
CID 83147790
4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid
CID 81007921

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid (CID 103574848) is 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid is CCc1cc(CC2(C(=O)O)CCCCC2=O)n(CC)n1.
What is the InChIKey of 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is KGDZSPXBPMUMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-11-9-12(17(4-2)16-11)10-15(14(19)20)8-6-5-7-13(15)18/h9H,3-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid?
1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).