4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one

C22H28N4O3 — CID 19098027

IUPAC4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
SMILESCC1(C)CN(c2ccccc2)NC1=O.CC1(CO)CN(c2ccccc2)NC1=O
InChIInChI=1S/C11H14N2O2.C11H14N2O/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9;1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h2-6,14H,7-8H2,1H3,(H,12,15);3-7H,8H2,1-2H3,(H,12,14)
InChIKeyNTQGYQGFNSCPEX-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.10
Rot. Bonds3

About 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one

4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one (PubChem CID 19098027) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
PubChem CID19098027
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
SMILESCC1(C)CN(c2ccccc2)NC1=O.CC1(CO)CN(c2ccccc2)NC1=O
InChIInChI=1S/C11H14N2O2.C11H14N2O/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9;1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h2-6,14H,7-8H2,1H3,(H,12,15);3-7H,8H2,1-2H3,(H,12,14)
InChIKeyNTQGYQGFNSCPEX-UHFFFAOYSA-N
XLogP2.10
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one?
The IUPAC name of 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one (CID 19098027) is 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one?
The canonical SMILES for 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one is CC1(C)CN(c2ccccc2)NC1=O.CC1(CO)CN(c2ccccc2)NC1=O.
What is the InChIKey of 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one?
The InChIKey is NTQGYQGFNSCPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.C11H14N2O/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9;1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h2-6,14H,7-8H2,1H3,(H,12,15);3-7H,8H2,1-2H3,(H,12,14).
What are the key properties of 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one?
4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one has a molecular weight of 396.49 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-phenylpyrazolidin-3-one;4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one is sourced from PubChem (CID 19098027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).