3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one

C13H18N2O — CID 107382834

IUPAC3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one
SMILESCCn1cc(CC2=CC(=O)CCCC2)cn1
InChIInChI=1S/C13H18N2O/c1-2-15-10-12(9-14-15)7-11-5-3-4-6-13(16)8-11/h8-10H,2-7H2,1H3
InChIKeyORQILACWBHFTDE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.52
Rot. Bonds3

About 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one

3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one (PubChem CID 107382834) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one
PubChem CID107382834
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one
SMILESCCn1cc(CC2=CC(=O)CCCC2)cn1
InChIInChI=1S/C13H18N2O/c1-2-15-10-12(9-14-15)7-11-5-3-4-6-13(16)8-11/h8-10H,2-7H2,1H3
InChIKeyORQILACWBHFTDE-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(1-ethylpyrazol-4-yl)butan-2-one
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4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole
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1-cyclooctyl-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 80603195
2-chloro-N-[2-(1-ethylpyrazol-4-yl)ethyl]acetamide
CID 166416305
N-[(1-ethylpyrazol-4-yl)methyl]cyclooctanamine
CID 62126333
1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]cyclobutan-1-amine
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CID 62127889

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one (CID 107382834) is 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one is CCn1cc(CC2=CC(=O)CCCC2)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one?
The InChIKey is ORQILACWBHFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-15-10-12(9-14-15)7-11-5-3-4-6-13(16)8-11/h8-10H,2-7H2,1H3.
What are the key properties of 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one?
3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).