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

C10H7Cl2N3O — CID 3847702

IUPAC4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl2N3O/c11-7-1-2-9(8(12)3-7)13-4-6-5-14-15-10(6)16/h1-5H,(H2,14,15,16)/b13-4+
InChIKeyBABNOOPZYYYTQC-YIXHJXPBSA-N
MW256.09 g/mol
LogP2.76
Rot. Bonds2

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

4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 3847702) has the molecular formula C10H7Cl2N3O and a molecular weight of 256.09 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID3847702
Molecular FormulaC10H7Cl2N3O
Molecular Weight256.09 g/mol
Exact Mass255.00
IUPAC Name4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl2N3O/c11-7-1-2-9(8(12)3-7)13-4-6-5-14-15-10(6)16/h1-5H,(H2,14,15,16)/b13-4+
InChIKeyBABNOOPZYYYTQC-YIXHJXPBSA-N
XLogP2.76
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one (CID 3847702) is 4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1/C=N/c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is BABNOOPZYYYTQC-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H7Cl2N3O/c11-7-1-2-9(8(12)3-7)13-4-6-5-14-15-10(6)16/h1-5H,(H2,14,15,16)/b13-4+.
What are the key properties of 4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 256.09 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3847702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).