N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide

C13H12ClN3O2 — CID 4150135

IUPACN-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC1=NN(c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C13H12ClN3O2/c1-8(2)13(19)15-11-7-12(18)17(16-11)10-5-3-4-9(14)6-10/h3-6H,1,7H2,2H3,(H,15,16,19)
InChIKeySHXCBZAXTHBNBA-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.08
Rot. Bonds2

About N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide

N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide (PubChem CID 4150135) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide
PubChem CID4150135
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC1=NN(c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C13H12ClN3O2/c1-8(2)13(19)15-11-7-12(18)17(16-11)10-5-3-4-9(14)6-10/h3-6H,1,7H2,2H3,(H,15,16,19)
InChIKeySHXCBZAXTHBNBA-UHFFFAOYSA-N
XLogP2.08
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide (CID 4150135) is N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide is C=C(C)C(=O)NC1=NN(c2cccc(Cl)c2)C(=O)C1.
What is the InChIKey of N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide?
The InChIKey is SHXCBZAXTHBNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8(2)13(19)15-11-7-12(18)17(16-11)10-5-3-4-9(14)6-10/h3-6H,1,7H2,2H3,(H,15,16,19).
What are the key properties of N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide?
N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide has a molecular weight of 277.71 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 4150135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).