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

C13H13Cl2N3O2 — CID 135817128

IUPAC4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]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/h4-7,19H,1-3H2,(H2,17,18,20)/b16-6+
InChIKeyXLQKWPZZXJJLAX-OMCISZLKSA-N
MW314.17 g/mol
LogP2.77
Rot. Bonds5

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

4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one (PubChem CID 135817128) 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]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one
PubChem CID135817128
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]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/h4-7,19H,1-3H2,(H2,17,18,20)/b16-6+
InChIKeyXLQKWPZZXJJLAX-OMCISZLKSA-N
XLogP2.77
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3,5-Dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,4-dihydropyrazol-5-one
CID 2803665
N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidene]pentanehydrazide
CID 135509647
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]pentanamide
CID 135478700
2-Butenoic acid, [(3,5-dichloro-2-hydroxyphenyl)methylene]hydrazide, (E)-
CID 135488763
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 135560599
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]pentanamide
CID 269466
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 922337
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 922348
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 923595
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylidenecyclobutane-1-carboxamide
CID 2844227
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylbut-2-enamide
CID 3556920
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]octanamide
CID 4525639

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one (CID 135817128) is 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1CCC/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one?
The InChIKey is XLQKWPZZXJJLAX-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/h4-7,19H,1-3H2,(H2,17,18,20)/b16-6+.
What are the key properties of 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one?
4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one has a molecular weight of 314.17 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135817128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).