methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate

C13H18N2O3 — CID 170548627

IUPACmethyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2c(C)cnn2C)CC1=O
InChIInChI=1S/C13H18N2O3/c1-8-7-14-15(2)12(8)9-4-5-10(11(16)6-9)13(17)18-3/h7,9-10H,4-6H2,1-3H3
InChIKeyYCDDGMDBCDMZOE-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.35
Rot. Bonds2

About methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate

methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate (PubChem CID 170548627) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate
PubChem CID170548627
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2c(C)cnn2C)CC1=O
InChIInChI=1S/C13H18N2O3/c1-8-7-14-15(2)12(8)9-4-5-10(11(16)6-9)13(17)18-3/h7,9-10H,4-6H2,1-3H3
InChIKeyYCDDGMDBCDMZOE-UHFFFAOYSA-N
XLogP1.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate (CID 170548627) is methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate is COC(=O)C1CCC(c2c(C)cnn2C)CC1=O.
What is the InChIKey of methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is YCDDGMDBCDMZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-7-14-15(2)12(8)9-4-5-10(11(16)6-9)13(17)18-3/h7,9-10H,4-6H2,1-3H3.
What are the key properties of methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate?
methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-dimethylpyrazol-5-yl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 170548627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).