4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium

C14H15N2O2Y- — CID 58060998

IUPAC4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium
SMILESCc1[c-]ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C.[Y]
InChIInChI=1S/C14H15N2O2.Y/c1-8-6-5-7-11(9(8)2)13(17)12-10(3)15-16(4)14(12)18;/h5,7,15H,1-4H3;/q-1;
InChIKeyJTTATLSYNMBKLW-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.67
Rot. Bonds2

About 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium

4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium (PubChem CID 58060998) has the molecular formula C14H15N2O2Y- and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium.

Molecular Properties

Compound Name4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium
PubChem CID58060998
Molecular FormulaC14H15N2O2Y-
Molecular Weight332.19 g/mol
Exact Mass332.02
IUPAC Name4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium
SMILESCc1[c-]ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C.[Y]
InChIInChI=1S/C14H15N2O2.Y/c1-8-6-5-7-11(9(8)2)13(17)12-10(3)15-16(4)14(12)18;/h5,7,15H,1-4H3;/q-1;
InChIKeyJTTATLSYNMBKLW-UHFFFAOYSA-N
XLogP1.67
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium?
The IUPAC name of 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium (CID 58060998) is 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium.
What is the SMILES notation for 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium?
The canonical SMILES for 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium is Cc1[c-]ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C.[Y].
What is the InChIKey of 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium?
The InChIKey is JTTATLSYNMBKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O2.Y/c1-8-6-5-7-11(9(8)2)13(17)12-10(3)15-16(4)14(12)18;/h5,7,15H,1-4H3;/q-1;.
What are the key properties of 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium?
4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium has a molecular weight of 332.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbenzene-4-ide-1-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one;yttrium is sourced from PubChem (CID 58060998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).