methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate

C11H14N2O3 — CID 68527440

IUPACmethyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate
SMILESCOC(=O)C1CCCc2c(cnn2C)C1=O
InChIInChI=1S/C11H14N2O3/c1-13-9-5-3-4-7(11(15)16-2)10(14)8(9)6-12-13/h6-7H,3-5H2,1-2H3
InChIKeyHHCWHYMPLCMKFW-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.73
Rot. Bonds1

About methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate

methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate (PubChem CID 68527440) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate
PubChem CID68527440
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate
SMILESCOC(=O)C1CCCc2c(cnn2C)C1=O
InChIInChI=1S/C11H14N2O3/c1-13-9-5-3-4-7(11(15)16-2)10(14)8(9)6-12-13/h6-7H,3-5H2,1-2H3
InChIKeyHHCWHYMPLCMKFW-UHFFFAOYSA-N
XLogP0.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.73
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 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate (CID 68527440) is methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate is COC(=O)C1CCCc2c(cnn2C)C1=O.
What is the InChIKey of methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate?
The InChIKey is HHCWHYMPLCMKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-13-9-5-3-4-7(11(15)16-2)10(14)8(9)6-12-13/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate?
methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[d]pyrazole-5-carboxylate is sourced from PubChem (CID 68527440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).