5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one

C11H12N2O — CID 59366250

IUPAC5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one
SMILES[2H]C([2H])(C)C1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C11H12N2O/c1-2-9-8-11(14)13(12-9)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3/i2D2
InChIKeyITUBXYGHGAJZAX-CBTSVUPCSA-N
MW190.24 g/mol
LogP2.19
Rot. Bonds2

About 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one

5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one (PubChem CID 59366250) has the molecular formula C11H12N2O and a molecular weight of 190.24 g/mol. Its IUPAC name is 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one
PubChem CID59366250
Molecular FormulaC11H12N2O
Molecular Weight190.24 g/mol
Exact Mass190.11
IUPAC Name5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one
SMILES[2H]C([2H])(C)C1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C11H12N2O/c1-2-9-8-11(14)13(12-9)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3/i2D2
InChIKeyITUBXYGHGAJZAX-CBTSVUPCSA-N
XLogP2.19
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one (CID 59366250) is 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one is [2H]C([2H])(C)C1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one?
The InChIKey is ITUBXYGHGAJZAX-CBTSVUPCSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-9-8-11(14)13(12-9)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3/i2D2.
What are the key properties of 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one?
5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one has a molecular weight of 190.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 59366250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).