4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one

C16H13N3O2 — CID 2766387

IUPAC4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H13N3O2/c20-16-12(11-18-19-16)10-17-13-6-8-15(9-7-13)21-14-4-2-1-3-5-14/h1-11H,(H2,18,19,20)/b17-10+
InChIKeyPTRDZIYXELODOO-LICLKQGHSA-N
MW279.30 g/mol
LogP3.25
Rot. Bonds4

About 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one

4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 2766387) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID2766387
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H13N3O2/c20-16-12(11-18-19-16)10-17-13-6-8-15(9-7-13)21-14-4-2-1-3-5-14/h1-11H,(H2,18,19,20)/b17-10+
InChIKeyPTRDZIYXELODOO-LICLKQGHSA-N
XLogP3.25
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one (CID 2766387) is 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1/C=N/c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is PTRDZIYXELODOO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16-12(11-18-19-16)10-17-13-6-8-15(9-7-13)21-14-4-2-1-3-5-14/h1-11H,(H2,18,19,20)/b17-10+.
What are the key properties of 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 279.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2766387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).