2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide

C12H10Cl3N3O2 — CID 70294282

IUPAC2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide
SMILESCC(C(N)=O)C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C12H10Cl3N3O2/c1-5(12(16)20)9-4-10(19)18(17-9)11-7(14)2-6(13)3-8(11)15/h2-3,5H,4H2,1H3,(H2,16,20)
InChIKeyDNZFXXDNNGNKDX-UHFFFAOYSA-N
MW334.59 g/mol
LogP2.86
Rot. Bonds3

About 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide

2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide (PubChem CID 70294282) has the molecular formula C12H10Cl3N3O2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide
PubChem CID70294282
Molecular FormulaC12H10Cl3N3O2
Molecular Weight334.59 g/mol
Exact Mass332.98
IUPAC Name2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide
SMILESCC(C(N)=O)C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C12H10Cl3N3O2/c1-5(12(16)20)9-4-10(19)18(17-9)11-7(14)2-6(13)3-8(11)15/h2-3,5H,4H2,1H3,(H2,16,20)
InChIKeyDNZFXXDNNGNKDX-UHFFFAOYSA-N
XLogP2.86
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-(2,4,6-trichlorophenyl)-
CID 270746
2,2-dimethyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]propanamide
CID 1070678
2-(2,4-dichlorophenyl)-5-methyl-4H-pyrazol-3-one
CID 825413
ST51022620
CID 2825130
1-(2,6-Dichlorophenyl)-3-methyl-1h-pyrazol-5(4h)-one
CID 5212030
5-ethoxy-2-(2,4,6-trichlorophenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 788030
2-(2,4-dichlorophenyl)-2H,3H,3aH,4H,5H,6H-cyclopenta[c]pyrazol-3-one
CID 61381814
N-[5-oxo-1-(2,4,6-trichlorophenyl)-2-pyrazolin-3-yl]acetamide
CID 4497701
4,4-dichloro-2-(2,4-dichlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 11709386
(3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 164632671
N-(4,5-Dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl)methacrylamide
CID 81859
3-(Tert-butyl)-1-(2,4,6-trichlorophenyl)-2-pyrazolin-5-one
CID 2832865

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide?
The IUPAC name of 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide (CID 70294282) is 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide?
The canonical SMILES for 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide is CC(C(N)=O)C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide?
The InChIKey is DNZFXXDNNGNKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O2/c1-5(12(16)20)9-4-10(19)18(17-9)11-7(14)2-6(13)3-8(11)15/h2-3,5H,4H2,1H3,(H2,16,20).
What are the key properties of 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide?
2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide has a molecular weight of 334.59 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]propanamide is sourced from PubChem (CID 70294282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).