4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one

C12H12ClN3O2 — CID 2764638

IUPAC4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
SMILESCOCc1[nH][nH]c(=O)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O2/c1-18-7-11-10(12(17)16-15-11)6-14-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3,(H2,15,16,17)/b14-6+
InChIKeyYVJWDODJMWFFON-MKMNVTDBSA-N
MW265.70 g/mol
LogP2.25
Rot. Bonds4

About 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one

4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one (PubChem CID 2764638) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
PubChem CID2764638
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
SMILESCOCc1[nH][nH]c(=O)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O2/c1-18-7-11-10(12(17)16-15-11)6-14-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3,(H2,15,16,17)/b14-6+
InChIKeyYVJWDODJMWFFON-MKMNVTDBSA-N
XLogP2.25
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.25
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-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one (CID 2764638) is 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one is COCc1[nH][nH]c(=O)c1/C=N/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is YVJWDODJMWFFON-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-18-7-11-10(12(17)16-15-11)6-14-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3,(H2,15,16,17)/b14-6+.
What are the key properties of 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 265.70 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)iminomethyl]-5-(methoxymethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2764638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).