5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one

C16H23N3O — CID 137315613

IUPAC5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C2CC=CCC2)c1/C=N/C1CCCCC1
InChIInChI=1S/C16H23N3O/c20-16-14(11-17-13-9-5-2-6-10-13)15(18-19-16)12-7-3-1-4-8-12/h1,3,11-13H,2,4-10H2,(H2,18,19,20)/b17-11+
InChIKeyGFJSMVRTDMBVJV-GZTJUZNOSA-N
MW273.38 g/mol
LogP3.28
Rot. Bonds3

About 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one

5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one (PubChem CID 137315613) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one
PubChem CID137315613
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C2CC=CCC2)c1/C=N/C1CCCCC1
InChIInChI=1S/C16H23N3O/c20-16-14(11-17-13-9-5-2-6-10-13)15(18-19-16)12-7-3-1-4-8-12/h1,3,11-13H,2,4-10H2,(H2,18,19,20)/b17-11+
InChIKeyGFJSMVRTDMBVJV-GZTJUZNOSA-N
XLogP3.28
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one (CID 137315613) is 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C2CC=CCC2)c1/C=N/C1CCCCC1.
What is the InChIKey of 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is GFJSMVRTDMBVJV-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H23N3O/c20-16-14(11-17-13-9-5-2-6-10-13)15(18-19-16)12-7-3-1-4-8-12/h1,3,11-13H,2,4-10H2,(H2,18,19,20)/b17-11+.
What are the key properties of 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one?
5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 273.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-3-en-1-yl-4-(cyclohexyliminomethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 137315613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).