5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one

C12H13Cl2N3O — CID 71601525

IUPAC5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one
SMILESCN(Cc1cc(=O)n(C)[nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c1-16(7-10-6-12(18)17(2)15-10)11-4-8(13)3-9(14)5-11/h3-6,15H,7H2,1-2H3
InChIKeyDGJJRSVMQJEMSL-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.66
Rot. Bonds3

About 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one

5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 71601525) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one
PubChem CID71601525
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one
SMILESCN(Cc1cc(=O)n(C)[nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c1-16(7-10-6-12(18)17(2)15-10)11-4-8(13)3-9(14)5-11/h3-6,15H,7H2,1-2H3
InChIKeyDGJJRSVMQJEMSL-UHFFFAOYSA-N
XLogP2.66
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Chloro-phenyl)-pyrazolidin-3-one
CID 767605
5-[(3,5-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 57380943
5-((3,5-Dichlorophenylamino)methyl)-1H-pyrazol-3(2H)-one
CID 58453271
5-[(N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601098
5-[(4-chloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601102
5-[(3,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601243
5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601244
5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601245
5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601246
5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601248
5-[(N-benzyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601249
2-Benzyl-5-(((3,5-dichlorophenyl)(methyl)amino)methyl)-1H-pyrazol-3(2H)-one
CID 71601388

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one (CID 71601525) is 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one is CN(Cc1cc(=O)n(C)[nH]1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is DGJJRSVMQJEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-16(7-10-6-12(18)17(2)15-10)11-4-8(13)3-9(14)5-11/h3-6,15H,7H2,1-2H3.
What are the key properties of 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one?
5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 286.16 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 71601525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).