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

C12H13Cl2N3O — CID 71601245

IUPAC5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCCN(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c1-2-17(7-10-6-12(18)16-15-10)11-4-8(13)3-9(14)5-11/h3-6H,2,7H2,1H3,(H2,15,16,18)
InChIKeyZILBNVUJGCSWQL-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.04
Rot. Bonds4

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

5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601245) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601245
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCCN(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c1-2-17(7-10-6-12(18)16-15-10)11-4-8(13)3-9(14)5-11/h3-6H,2,7H2,1H3,(H2,15,16,18)
InChIKeyZILBNVUJGCSWQL-UHFFFAOYSA-N
XLogP3.04
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601245) is 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one is CCN(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is ZILBNVUJGCSWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-2-17(7-10-6-12(18)16-15-10)11-4-8(13)3-9(14)5-11/h3-6H,2,7H2,1H3,(H2,15,16,18).
What are the key properties of 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 286.16 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).