N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

C12H11ClN4O2 — CID 6885474

IUPACN-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1ccccc1Cl
InChIInChI=1S/C12H11ClN4O2/c13-10-4-2-1-3-8(10)7-14-16-11(18)5-9-6-12(19)17-15-9/h1-4,6-7H,5H2,(H,16,18)(H2,15,17,19)/b14-7+
InChIKeyBEGZURKWBWTCHF-VGOFMYFVSA-N
MW278.70 g/mol
LogP1.05
Rot. Bonds4

About N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 6885474) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
PubChem CID6885474
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC NameN-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1ccccc1Cl
InChIInChI=1S/C12H11ClN4O2/c13-10-4-2-1-3-8(10)7-14-16-11(18)5-9-6-12(19)17-15-9/h1-4,6-7H,5H2,(H,16,18)(H2,15,17,19)/b14-7+
InChIKeyBEGZURKWBWTCHF-VGOFMYFVSA-N
XLogP1.05
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 6885474) is N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1ccccc1Cl.
What is the InChIKey of N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The InChIKey is BEGZURKWBWTCHF-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-10-4-2-1-3-8(10)7-14-16-11(18)5-9-6-12(19)17-15-9/h1-4,6-7H,5H2,(H,16,18)(H2,15,17,19)/b14-7+.
What are the key properties of N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 278.70 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 6885474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).