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

C11H11N3O2 — CID 4295451

IUPAC4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(/N=C/c2c[nH][nH]c2=O)cc1
InChIInChI=1S/C11H11N3O2/c1-16-10-4-2-9(3-5-10)12-6-8-7-13-14-11(8)15/h2-7H,1H3,(H2,13,14,15)/b12-6+
InChIKeyYZUJFMPPQZKWNM-WUXMJOGZSA-N
MW217.23 g/mol
LogP1.46
Rot. Bonds3

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

4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 4295451) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID4295451
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(/N=C/c2c[nH][nH]c2=O)cc1
InChIInChI=1S/C11H11N3O2/c1-16-10-4-2-9(3-5-10)12-6-8-7-13-14-11(8)15/h2-7H,1H3,(H2,13,14,15)/b12-6+
InChIKeyYZUJFMPPQZKWNM-WUXMJOGZSA-N
XLogP1.46
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.46
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-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one (CID 4295451) is 4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one is COc1ccc(/N=C/c2c[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is YZUJFMPPQZKWNM-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-10-4-2-9(3-5-10)12-6-8-7-13-14-11(8)15/h2-7H,1H3,(H2,13,14,15)/b12-6+.
What are the key properties of 4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 217.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4295451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).