5-dodecyl-1,2-dihydropyrazol-3-one

C15H28N2O — CID 142706238

IUPAC5-dodecyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCCCCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C15H28N2O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(18)17-16-14/h13H,2-12H2,1H3,(H2,16,17,18)
InChIKeyNTNMOFYPIQKVFN-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.17
Rot. Bonds11

About 5-dodecyl-1,2-dihydropyrazol-3-one

5-dodecyl-1,2-dihydropyrazol-3-one (PubChem CID 142706238) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 5-dodecyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-dodecyl-1,2-dihydropyrazol-3-one
PubChem CID142706238
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name5-dodecyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCCCCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C15H28N2O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(18)17-16-14/h13H,2-12H2,1H3,(H2,16,17,18)
InChIKeyNTNMOFYPIQKVFN-UHFFFAOYSA-N
XLogP4.17
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-dodecyl-1,2-dihydropyrazol-3-one (CID 142706238) is 5-dodecyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-dodecyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-dodecyl-1,2-dihydropyrazol-3-one is CCCCCCCCCCCCc1cc(=O)[nH][nH]1.
What is the InChIKey of 5-dodecyl-1,2-dihydropyrazol-3-one?
The InChIKey is NTNMOFYPIQKVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(18)17-16-14/h13H,2-12H2,1H3,(H2,16,17,18).
What are the key properties of 5-dodecyl-1,2-dihydropyrazol-3-one?
5-dodecyl-1,2-dihydropyrazol-3-one has a molecular weight of 252.40 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 142706238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).