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

C10H8ClN3O — CID 3839690

IUPAC4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccccc1Cl
InChIInChI=1S/C10H8ClN3O/c11-8-3-1-2-4-9(8)12-5-7-6-13-14-10(7)15/h1-6H,(H2,13,14,15)/b12-5+
InChIKeyKDRIJLFIMAMGJC-LFYBBSHMSA-N
MW221.65 g/mol
LogP2.11
Rot. Bonds2

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

4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 3839690) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID3839690
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccccc1Cl
InChIInChI=1S/C10H8ClN3O/c11-8-3-1-2-4-9(8)12-5-7-6-13-14-10(7)15/h1-6H,(H2,13,14,15)/b12-5+
InChIKeyKDRIJLFIMAMGJC-LFYBBSHMSA-N
XLogP2.11
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 52.11
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-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one (CID 3839690) is 4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1/C=N/c1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is KDRIJLFIMAMGJC-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-8-3-1-2-4-9(8)12-5-7-6-13-14-10(7)15/h1-6H,(H2,13,14,15)/b12-5+.
What are the key properties of 4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 221.65 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3839690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).