4-methyl-1-phenylpyrazolidin-3-one

C60H72N12O6 — CID 158996523

IUPAC4-methyl-1-phenylpyrazolidin-3-one
SMILESCC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O
InChIInChI=1S/6C10H12N2O/c6*1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h6*2-6,8H,7H2,1H3,(H,11,13)
InChIKeyJQUOMHNLGDMPFG-UHFFFAOYSA-N
MW1057.31 g/mol
LogP7.04
Rot. Bonds6

About 4-methyl-1-phenylpyrazolidin-3-one

4-methyl-1-phenylpyrazolidin-3-one (PubChem CID 158996523) has the molecular formula C60H72N12O6 and a molecular weight of 1057.31 g/mol. Its IUPAC name is 4-methyl-1-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name4-methyl-1-phenylpyrazolidin-3-one
PubChem CID158996523
Molecular FormulaC60H72N12O6
Molecular Weight1057.31 g/mol
Exact Mass1056.57
IUPAC Name4-methyl-1-phenylpyrazolidin-3-one
SMILESCC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O
InChIInChI=1S/6C10H12N2O/c6*1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h6*2-6,8H,7H2,1H3,(H,11,13)
InChIKeyJQUOMHNLGDMPFG-UHFFFAOYSA-N
XLogP7.04
TPSA194.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001057.31
LogP ≤ 57.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenylpyrazolidin-3-one?
The IUPAC name of 4-methyl-1-phenylpyrazolidin-3-one (CID 158996523) is 4-methyl-1-phenylpyrazolidin-3-one.
What is the SMILES notation for 4-methyl-1-phenylpyrazolidin-3-one?
The canonical SMILES for 4-methyl-1-phenylpyrazolidin-3-one is CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.CC1CN(c2ccccc2)NC1=O.
What is the InChIKey of 4-methyl-1-phenylpyrazolidin-3-one?
The InChIKey is JQUOMHNLGDMPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H12N2O/c6*1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h6*2-6,8H,7H2,1H3,(H,11,13).
What are the key properties of 4-methyl-1-phenylpyrazolidin-3-one?
4-methyl-1-phenylpyrazolidin-3-one has a molecular weight of 1057.31 g/mol, XLogP of 7.04, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenylpyrazolidin-3-one is sourced from PubChem (CID 158996523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).