N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide

C21H18ClFN4O3 — CID 50813110

IUPACN-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
SMILESCCC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C21H18ClFN4O3/c1-2-19(28)25-18-11-17(13-6-4-3-5-7-13)26-27(21(18)30)12-20(29)24-14-8-9-16(23)15(22)10-14/h3-11H,2,12H2,1H3,(H,24,29)(H,25,28)
InChIKeyVQSCETZOBPPEKJ-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.69
Rot. Bonds6

About N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide

N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide (PubChem CID 50813110) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
PubChem CID50813110
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC NameN-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
SMILESCCC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C21H18ClFN4O3/c1-2-19(28)25-18-11-17(13-6-4-3-5-7-13)26-27(21(18)30)12-20(29)24-14-8-9-16(23)15(22)10-14/h3-11H,2,12H2,1H3,(H,24,29)(H,25,28)
InChIKeyVQSCETZOBPPEKJ-UHFFFAOYSA-N
XLogP3.69
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50812888
N-(3-chloro-4-fluorophenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 23609017
N-[2-[2-(2-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]benzamide
CID 50812970
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
N-(3-chloro-4-fluorophenyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 51043652
N-(3-chloro-4-fluorophenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052405
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanamide
CID 50813022
2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 50813030
N-(3-chloro-4-fluorophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501644
2-methyl-N-[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50813225
2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-(2-bromophenyl)acetamide
CID 50812937
N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide
CID 50812935

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide?
The IUPAC name of N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide (CID 50813110) is N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide.
What is the SMILES notation for N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide?
The canonical SMILES for N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide is CCC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide?
The InChIKey is VQSCETZOBPPEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c1-2-19(28)25-18-11-17(13-6-4-3-5-7-13)26-27(21(18)30)12-20(29)24-14-8-9-16(23)15(22)10-14/h3-11H,2,12H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide?
N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide has a molecular weight of 428.85 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide is sourced from PubChem (CID 50813110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).