4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one

C12H16N2O3 — CID 19360978

IUPAC4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one
SMILESCc1ccc(N2CC(CO)(CO)C(=O)N2)cc1
InChIInChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14-6-12(7-15,8-16)11(17)13-14/h2-5,15-16H,6-8H2,1H3,(H,13,17)
InChIKeyIZTBARLEKCMPRU-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.18
Rot. Bonds3

About 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one

4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one (PubChem CID 19360978) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one.

Molecular Properties

Compound Name4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one
PubChem CID19360978
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one
SMILESCc1ccc(N2CC(CO)(CO)C(=O)N2)cc1
InChIInChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14-6-12(7-15,8-16)11(17)13-14/h2-5,15-16H,6-8H2,1H3,(H,13,17)
InChIKeyIZTBARLEKCMPRU-UHFFFAOYSA-N
XLogP-0.18
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one?
The IUPAC name of 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one (CID 19360978) is 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one.
What is the SMILES notation for 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one?
The canonical SMILES for 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one is Cc1ccc(N2CC(CO)(CO)C(=O)N2)cc1.
What is the InChIKey of 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one?
The InChIKey is IZTBARLEKCMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-2-4-10(5-3-9)14-6-12(7-15,8-16)11(17)13-14/h2-5,15-16H,6-8H2,1H3,(H,13,17).
What are the key properties of 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one?
4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one has a molecular weight of 236.27 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(hydroxymethyl)-1-(4-methylphenyl)pyrazolidin-3-one is sourced from PubChem (CID 19360978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).