4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one

C12H12ClN3O — CID 3567577

IUPAC4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O/c1-8-11(12(17)16-15-8)7-14-6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H2,15,16,17)/b14-7+
InChIKeyXRGAGOUEQDWGRB-VGOFMYFVSA-N
MW249.70 g/mol
LogP2.28
Rot. Bonds3

About 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3567577) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3567577
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O/c1-8-11(12(17)16-15-8)7-14-6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H2,15,16,17)/b14-7+
InChIKeyXRGAGOUEQDWGRB-VGOFMYFVSA-N
XLogP2.28
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3567577) is 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/C=N/Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is XRGAGOUEQDWGRB-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-11(12(17)16-15-8)7-14-6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H2,15,16,17)/b14-7+.
What are the key properties of 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 249.70 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3567577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).