4-methylidene-1,2,5-triphenylpyrazolidin-3-one

C22H18N2O — CID 102361653

IUPAC4-methylidene-1,2,5-triphenylpyrazolidin-3-one
SMILESC=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C22H18N2O/c1-17-21(18-11-5-2-6-12-18)23(19-13-7-3-8-14-19)24(22(17)25)20-15-9-4-10-16-20/h2-16,21H,1H2
InChIKeyHNCWODSMTUGLKD-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.75
Rot. Bonds3

About 4-methylidene-1,2,5-triphenylpyrazolidin-3-one

4-methylidene-1,2,5-triphenylpyrazolidin-3-one (PubChem CID 102361653) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-methylidene-1,2,5-triphenylpyrazolidin-3-one.

Molecular Properties

Compound Name4-methylidene-1,2,5-triphenylpyrazolidin-3-one
PubChem CID102361653
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name4-methylidene-1,2,5-triphenylpyrazolidin-3-one
SMILESC=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C22H18N2O/c1-17-21(18-11-5-2-6-12-18)23(19-13-7-3-8-14-19)24(22(17)25)20-15-9-4-10-16-20/h2-16,21H,1H2
InChIKeyHNCWODSMTUGLKD-UHFFFAOYSA-N
XLogP4.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1,2,5-triphenylpyrazolidin-3-one?
The IUPAC name of 4-methylidene-1,2,5-triphenylpyrazolidin-3-one (CID 102361653) is 4-methylidene-1,2,5-triphenylpyrazolidin-3-one.
What is the SMILES notation for 4-methylidene-1,2,5-triphenylpyrazolidin-3-one?
The canonical SMILES for 4-methylidene-1,2,5-triphenylpyrazolidin-3-one is C=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 4-methylidene-1,2,5-triphenylpyrazolidin-3-one?
The InChIKey is HNCWODSMTUGLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-17-21(18-11-5-2-6-12-18)23(19-13-7-3-8-14-19)24(22(17)25)20-15-9-4-10-16-20/h2-16,21H,1H2.
What are the key properties of 4-methylidene-1,2,5-triphenylpyrazolidin-3-one?
4-methylidene-1,2,5-triphenylpyrazolidin-3-one has a molecular weight of 326.40 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1,2,5-triphenylpyrazolidin-3-one is sourced from PubChem (CID 102361653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).