4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one

C13H20N2O — CID 71415241

IUPAC4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one
SMILESCCCC1=NNC(=O)C1=CC1CCCCC1
InChIInChI=1S/C13H20N2O/c1-2-6-12-11(13(16)15-14-12)9-10-7-4-3-5-8-10/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyMWGYHPKHGSSUOB-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.78
Rot. Bonds3

About 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one

4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one (PubChem CID 71415241) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one
PubChem CID71415241
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one
SMILESCCCC1=NNC(=O)C1=CC1CCCCC1
InChIInChI=1S/C13H20N2O/c1-2-6-12-11(13(16)15-14-12)9-10-7-4-3-5-8-10/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyMWGYHPKHGSSUOB-UHFFFAOYSA-N
XLogP2.78
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one?
The IUPAC name of 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one (CID 71415241) is 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one?
The canonical SMILES for 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one is CCCC1=NNC(=O)C1=CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one?
The InChIKey is MWGYHPKHGSSUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-6-12-11(13(16)15-14-12)9-10-7-4-3-5-8-10/h9-10H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one?
4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one has a molecular weight of 220.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylidene)-3-propyl-1H-pyrazol-5-one is sourced from PubChem (CID 71415241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).