[(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone

C13H18N2O — CID 106651894

IUPAC[(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)/C2=C/CCCCCC2)n1
InChIInChI=1S/C13H18N2O/c1-15-10-9-12(14-15)13(16)11-7-5-3-2-4-6-8-11/h7,9-10H,2-6,8H2,1H3/b11-7+
InChIKeyHJUUNNSTBLYEDE-YRNVUSSQSA-N
MW218.30 g/mol
LogP2.88
Rot. Bonds2

About [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone

[(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 106651894) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID106651894
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name[(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)/C2=C/CCCCCC2)n1
InChIInChI=1S/C13H18N2O/c1-15-10-9-12(14-15)13(16)11-7-5-3-2-4-6-8-11/h7,9-10H,2-6,8H2,1H3/b11-7+
InChIKeyHJUUNNSTBLYEDE-YRNVUSSQSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohepten-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 103450602
(5-amino-1-methylpyrazol-4-yl)-(cycloocten-1-yl)methanone
CID 106651903
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
cyclohepten-1-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 106655994
cyclohepten-1-yl(quinolin-2-yl)methanone
CID 106651833
cyclohexen-1-yl-(3-methyl-4-pyridinyl)methanone
CID 106652156
cyclohepten-1-yl-(3-fluoro-4-pyridinyl)methanone
CID 103450510
[1-(dimethylamino)cyclopentyl]-(1-methylpyrazol-3-yl)methanone
CID 103130453
[(1E)-cycloocten-1-yl]-(2-methylphenyl)methanone
CID 106651753
1-methylpyrazole-3-carboxamide
CID 13464586
cyclohexen-1-yl-(2,3,4,5,6-pentafluorophenyl)methanone
CID 62080486
(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone
CID 106461763

Frequently Asked Questions

What is the IUPAC name of [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 106651894) is [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)/C2=C/CCCCCC2)n1.
What is the InChIKey of [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is HJUUNNSTBLYEDE-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H18N2O/c1-15-10-9-12(14-15)13(16)11-7-5-3-2-4-6-8-11/h7,9-10H,2-6,8H2,1H3/b11-7+.
What are the key properties of [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone?
[(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 218.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 106651894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).