N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide

C12H9Cl2N3O2 — CID 45108249

IUPACN-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(=O)n(-c2cc(Cl)ccc2Cl)[nH]1
InChIInChI=1S/C12H9Cl2N3O2/c1-2-11(18)15-10-6-12(19)17(16-10)9-5-7(13)3-4-8(9)14/h2-6,16H,1H2,(H,15,18)
InChIKeyCUAVPTJTYJSDJO-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.60
Rot. Bonds3

About N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide

N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide (PubChem CID 45108249) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide
PubChem CID45108249
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC NameN-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(=O)n(-c2cc(Cl)ccc2Cl)[nH]1
InChIInChI=1S/C12H9Cl2N3O2/c1-2-11(18)15-10-6-12(19)17(16-10)9-5-7(13)3-4-8(9)14/h2-6,16H,1H2,(H,15,18)
InChIKeyCUAVPTJTYJSDJO-UHFFFAOYSA-N
XLogP2.60
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid
CID 54148989
N-(4-chloro-2-hydroxyphenyl)prop-2-enamide
CID 137321991
2-(2,5-dichlorophenyl)-5-oxo-1H-pyrazole-4-carboxylic acid
CID 84818319
2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
CID 66985901
N-[5-(aminomethyl)-2-chlorophenyl]prop-2-enamide
CID 82508219
2-chloro-5-(prop-2-enoylamino)benzamide
CID 43699183
2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide
CID 3118521
N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 43616360
N-[1-[(3,4-dichlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enamide
CID 151400320
2-methyl-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)prop-2-enamide
CID 19032235
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide?
The IUPAC name of N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide (CID 45108249) is N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide is C=CC(=O)Nc1cc(=O)n(-c2cc(Cl)ccc2Cl)[nH]1.
What is the InChIKey of N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide?
The InChIKey is CUAVPTJTYJSDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c1-2-11(18)15-10-6-12(19)17(16-10)9-5-7(13)3-4-8(9)14/h2-6,16H,1H2,(H,15,18).
What are the key properties of N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide?
N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide has a molecular weight of 298.13 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]prop-2-enamide is sourced from PubChem (CID 45108249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).