N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide

C14H14Cl2N4O2 — CID 5343138

IUPACN-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
SMILESCC1=NNC(=O)C1CCC(=O)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H14Cl2N4O2/c1-8-9(14(22)20-18-8)5-6-13(21)19-17-7-10-11(15)3-2-4-12(10)16/h2-4,7,9H,5-6H2,1H3,(H,19,21)(H,20,22)/b17-7+
InChIKeyGVDIXRLFARVMNE-REZTVBANSA-N
MW341.20 g/mol
LogP2.35
Rot. Bonds5

About N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide (PubChem CID 5343138) has the molecular formula C14H14Cl2N4O2 and a molecular weight of 341.20 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
PubChem CID5343138
Molecular FormulaC14H14Cl2N4O2
Molecular Weight341.20 g/mol
Exact Mass340.05
IUPAC NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
SMILESCC1=NNC(=O)C1CCC(=O)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H14Cl2N4O2/c1-8-9(14(22)20-18-8)5-6-13(21)19-17-7-10-11(15)3-2-4-12(10)16/h2-4,7,9H,5-6H2,1H3,(H,19,21)(H,20,22)/b17-7+
InChIKeyGVDIXRLFARVMNE-REZTVBANSA-N
XLogP2.35
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide (CID 5343138) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide is CC1=NNC(=O)C1CCC(=O)N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The InChIKey is GVDIXRLFARVMNE-REZTVBANSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2/c1-8-9(14(22)20-18-8)5-6-13(21)19-17-7-10-11(15)3-2-4-12(10)16/h2-4,7,9H,5-6H2,1H3,(H,19,21)(H,20,22)/b17-7+.
What are the key properties of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide has a molecular weight of 341.20 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide is sourced from PubChem (CID 5343138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).