3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one

C10H12N2O — CID 25234409

IUPAC3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one
SMILESCn1cc(C2=CC(=O)CCC2)cn1
InChIInChI=1S/C10H12N2O/c1-12-7-9(6-11-12)8-3-2-4-10(13)5-8/h5-7H,2-4H2,1H3
InChIKeyXGXIUULTBIVRNV-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.56
Rot. Bonds1

About 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one

3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one (PubChem CID 25234409) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one
PubChem CID25234409
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one
SMILESCn1cc(C2=CC(=O)CCC2)cn1
InChIInChI=1S/C10H12N2O/c1-12-7-9(6-11-12)8-3-2-4-10(13)5-8/h5-7H,2-4H2,1H3
InChIKeyXGXIUULTBIVRNV-UHFFFAOYSA-N
XLogP1.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one (CID 25234409) is 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one is Cn1cc(C2=CC(=O)CCC2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one?
The InChIKey is XGXIUULTBIVRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12-7-9(6-11-12)8-3-2-4-10(13)5-8/h5-7H,2-4H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one?
3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 25234409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).