5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one

C11H9N3O — CID 172525602

IUPAC5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILES[C-]#[N+]C1=NN(c2ccc(C)cc2)C(=O)C1
InChIInChI=1S/C11H9N3O/c1-8-3-5-9(6-4-8)14-11(15)7-10(12-2)13-14/h3-6H,7H2,1H3
InChIKeyDDVGEBMGGVFYLG-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.96
Rot. Bonds1

About 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one

5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one (PubChem CID 172525602) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one
PubChem CID172525602
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILES[C-]#[N+]C1=NN(c2ccc(C)cc2)C(=O)C1
InChIInChI=1S/C11H9N3O/c1-8-3-5-9(6-4-8)14-11(15)7-10(12-2)13-14/h3-6H,7H2,1H3
InChIKeyDDVGEBMGGVFYLG-UHFFFAOYSA-N
XLogP1.96
TPSA37.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
CID 43084359
N-[1-(4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]acetamide
CID 131879928
5-amino-2-(4-propan-2-ylphenyl)-4H-pyrazol-3-one
CID 82471847
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
CID 74892069
2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 139771879
5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one
CID 59939902
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
CID 10776232
2-(4-ethoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 10236105
5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one
CID 59366250
4-(4-methylphenyl)-1,3,4-thiadiazin-5-one
CID 13169846
5-(3,4-dimethylphenyl)-2-phenyl-4H-pyrazol-3-one
CID 11807549

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one (CID 172525602) is 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one is [C-]#[N+]C1=NN(c2ccc(C)cc2)C(=O)C1.
What is the InChIKey of 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one?
The InChIKey is DDVGEBMGGVFYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-8-3-5-9(6-4-8)14-11(15)7-10(12-2)13-14/h3-6H,7H2,1H3.
What are the key properties of 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one?
5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 199.21 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 172525602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).