5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one

C11H11Cl2N3O — CID 71601244

IUPAC5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCN(Cc1cc(=O)[nH][nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2N3O/c1-16(6-8-5-11(17)15-14-8)10-3-2-7(12)4-9(10)13/h2-5H,6H2,1H3,(H2,14,15,17)
InChIKeyRGDAGYXTKSUFOE-UHFFFAOYSA-N
MW272.13 g/mol
LogP2.65
Rot. Bonds3

About 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one

5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601244) has the molecular formula C11H11Cl2N3O and a molecular weight of 272.13 g/mol. Its IUPAC name is 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601244
Molecular FormulaC11H11Cl2N3O
Molecular Weight272.13 g/mol
Exact Mass271.03
IUPAC Name5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCN(Cc1cc(=O)[nH][nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2N3O/c1-16(6-8-5-11(17)15-14-8)10-3-2-7(12)4-9(10)13/h2-5H,6H2,1H3,(H2,14,15,17)
InChIKeyRGDAGYXTKSUFOE-UHFFFAOYSA-N
XLogP2.65
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601244) is 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is CN(Cc1cc(=O)[nH][nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is RGDAGYXTKSUFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O/c1-16(6-8-5-11(17)15-14-8)10-3-2-7(12)4-9(10)13/h2-5H,6H2,1H3,(H2,14,15,17).
What are the key properties of 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 272.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).