4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one

C12H13N3O2 — CID 1485846

IUPAC4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(/N=C/c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H13N3O2/c1-8-11(12(16)15-14-8)7-13-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H2,14,15,16)/b13-7+
InChIKeyFKZNTHWJQQTYTH-NTUHNPAUSA-N
MW231.26 g/mol
LogP1.77
Rot. Bonds3

About 4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 1485846) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID1485846
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(/N=C/c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H13N3O2/c1-8-11(12(16)15-14-8)7-13-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H2,14,15,16)/b13-7+
InChIKeyFKZNTHWJQQTYTH-NTUHNPAUSA-N
XLogP1.77
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.77
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]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 1485846) is 4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1ccc(/N=C/c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is FKZNTHWJQQTYTH-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-11(12(16)15-14-8)7-13-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H2,14,15,16)/b13-7+.
What are the key properties of 4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 231.26 g/mol, XLogP of 1.77, 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]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 1485846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).