3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one

C12H18N2O2 — CID 114663622

IUPAC3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one
SMILESCOc1cnn(C)c1C1CCCCC(=O)C1
InChIInChI=1S/C12H18N2O2/c1-14-12(11(16-2)8-13-14)9-5-3-4-6-10(15)7-9/h8-9H,3-7H2,1-2H3
InChIKeyXATIVOPMXUZWKW-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.05
Rot. Bonds2

About 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one

3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one (PubChem CID 114663622) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one.

Molecular Properties

Compound Name3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one
PubChem CID114663622
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one
SMILESCOc1cnn(C)c1C1CCCCC(=O)C1
InChIInChI=1S/C12H18N2O2/c1-14-12(11(16-2)8-13-14)9-5-3-4-6-10(15)7-9/h8-9H,3-7H2,1-2H3
InChIKeyXATIVOPMXUZWKW-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one?
The IUPAC name of 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one (CID 114663622) is 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one.
What is the SMILES notation for 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one?
The canonical SMILES for 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one is COc1cnn(C)c1C1CCCCC(=O)C1.
What is the InChIKey of 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one?
The InChIKey is XATIVOPMXUZWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-14-12(11(16-2)8-13-14)9-5-3-4-6-10(15)7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one?
3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one has a molecular weight of 222.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1-methylpyrazol-5-yl)cycloheptan-1-one is sourced from PubChem (CID 114663622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).