4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one

C11H10Cl2N2O — CID 2729945

IUPAC4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C11H10Cl2N2O/c1-6-7(11(16)15-14-6)5-8-9(12)3-2-4-10(8)13/h2-4,7H,5H2,1H3,(H,15,16)
InChIKeyTXHQWCFMWNZIHV-UHFFFAOYSA-N
MW257.12 g/mol
LogP2.66
Rot. Bonds2

About 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one

4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 2729945) has the molecular formula C11H10Cl2N2O and a molecular weight of 257.12 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID2729945
Molecular FormulaC11H10Cl2N2O
Molecular Weight257.12 g/mol
Exact Mass256.02
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C11H10Cl2N2O/c1-6-7(11(16)15-14-6)5-8-9(12)3-2-4-10(8)13/h2-4,7H,5H2,1H3,(H,15,16)
InChIKeyTXHQWCFMWNZIHV-UHFFFAOYSA-N
XLogP2.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-Chlorophenyl)-4,5-Dihydropyridazin-3(2H)-One
CID 120990
4-benzyl-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 2725675
N'-[(E)-(2,6-Dichlorophenyl)methylidene]-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-YL)propanehydrazide
CID 5343138
N'-[(1E)-1-(4-chlorophenyl)ethylidene]cyclopentanecarbohydrazide
CID 25237608
4-(2,4-dichlorophenyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone
CID 3692388
N'-[1-(4-chlorophenyl)ethylidene]hexanohydrazide
CID 5720765
trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7329455
4-(2-chloro-6-fluorobenzyl)-2,5-dimethyl-2,4-dihydro-3H-pyrazol-3-one
CID 23723078
4,4'-[(2,4-dichlorophenyl)methanediyl]bis(5-methyl-2,4-dihydro-3H-pyrazol-3-one)
CID 3739850
2-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 5239217
(E)-N'-(2,4-dichlorobenzylidene)-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanehydrazide
CID 9633169
(R)-6-(4-chlorophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 6541041

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (CID 2729945) is 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is TXHQWCFMWNZIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c1-6-7(11(16)15-14-6)5-8-9(12)3-2-4-10(8)13/h2-4,7H,5H2,1H3,(H,15,16).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 257.12 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 2729945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).