4,4-dichloro-5-methyl-2-phenylpyrazol-3-one

C10H8Cl2N2O — CID 847413

IUPAC4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C10H8Cl2N2O/c1-7-10(11,12)9(15)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyUJFNZIVFAMOQEI-UHFFFAOYSA-N
MW243.09 g/mol
LogP2.58
Rot. Bonds1

About 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one

4,4-dichloro-5-methyl-2-phenylpyrazol-3-one (PubChem CID 847413) has the molecular formula C10H8Cl2N2O and a molecular weight of 243.09 g/mol. Its IUPAC name is 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
PubChem CID847413
Molecular FormulaC10H8Cl2N2O
Molecular Weight243.09 g/mol
Exact Mass242.00
IUPAC Name4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C10H8Cl2N2O/c1-7-10(11,12)9(15)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyUJFNZIVFAMOQEI-UHFFFAOYSA-N
XLogP2.58
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mci-186
CID 4021
3H-Pyrazol-3-one, 2-(4-chlorophenyl)-2,4-dihydro-5-methyl-
CID 83055
3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-one
CID 66656
1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
CID 668302
4,5-dihydro-6-methyl-2-phenylpyridazin-3(2H)-one
CID 78330
3,4-Dimethyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 86633
1-(4-fluorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
CID 702012
4-Isopropylidene-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 4998861
3H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl-
CID 84534
4,6-Dichloro-2-phenyl-3(2H)-pyridazinone
CID 561606
3H-Pyrazol-3-one, 2,4-dihydro-4,4,5-trimethyl-2-phenyl-
CID 136765
1-phenyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one
CID 608697

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one (CID 847413) is 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1(Cl)Cl.
What is the InChIKey of 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UJFNZIVFAMOQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O/c1-7-10(11,12)9(15)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one?
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 243.09 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 847413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).