4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one

C13H13Cl2N3O2 — CID 2803665

IUPAC4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one
SMILESO=C1NN=CC1CCC/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H13Cl2N3O2/c14-10-4-9(12(19)11(15)5-10)6-16-3-1-2-8-7-17-18-13(8)20/h4-8,19H,1-3H2,(H,18,20)/b16-6+
InChIKeyQWAVLXQSJRZFHH-OMCISZLKSA-N
MW314.17 g/mol
LogP2.63
Rot. Bonds5

About 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one

4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one (PubChem CID 2803665) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one
PubChem CID2803665
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one
SMILESO=C1NN=CC1CCC/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H13Cl2N3O2/c14-10-4-9(12(19)11(15)5-10)6-16-3-1-2-8-7-17-18-13(8)20/h4-8,19H,1-3H2,(H,18,20)/b16-6+
InChIKeyQWAVLXQSJRZFHH-OMCISZLKSA-N
XLogP2.63
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one (CID 2803665) is 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one is O=C1NN=CC1CCC/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one?
The InChIKey is QWAVLXQSJRZFHH-OMCISZLKSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c14-10-4-9(12(19)11(15)5-10)6-16-3-1-2-8-7-17-18-13(8)20/h4-8,19H,1-3H2,(H,18,20)/b16-6+.
What are the key properties of 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one?
4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one has a molecular weight of 314.17 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 2803665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).