(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide

C22H21ClN4O3 — CID 95054473

IUPAC(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccccc1)n1nc(-c2ccc(Cl)cc2)cc(NC(C)=O)c1=O
InChIInChI=1S/C22H21ClN4O3/c1-3-20(21(29)25-17-7-5-4-6-8-17)27-22(30)19(24-14(2)28)13-18(26-27)15-9-11-16(23)12-10-15/h4-13,20H,3H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyPVDRJGOMGOLASE-FQEVSTJZSA-N
MW424.89 g/mol
LogP4.11
Rot. Bonds6

About (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide

(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide (PubChem CID 95054473) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
PubChem CID95054473
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccccc1)n1nc(-c2ccc(Cl)cc2)cc(NC(C)=O)c1=O
InChIInChI=1S/C22H21ClN4O3/c1-3-20(21(29)25-17-7-5-4-6-8-17)27-22(30)19(24-14(2)28)13-18(26-27)15-9-11-16(23)12-10-15/h4-13,20H,3H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyPVDRJGOMGOLASE-FQEVSTJZSA-N
XLogP4.11
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-(2-chlorophenyl)butanamide
CID 50813124
(2R)-2-[5-(2-methylpropanoylamino)-6-oxo-3-phenylpyridazin-1-yl]-N-phenylbutanamide
CID 95054506
N-(2-chlorophenyl)-2-[5-(2-methylpropanoylamino)-6-oxo-3-phenylpyridazin-1-yl]butanamide
CID 50813191
(2S)-2-[3-(4-chlorophenyl)-6-oxo-5-(propanoylamino)pyridazin-1-yl]-N-(2-ethylphenyl)propanamide
CID 94069808
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 5064719
N-[6-(4-chlorophenyl)-2-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-oxopyridazin-4-yl]acetamide
CID 95054472
(2R)-N-(3,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623281
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]butanamide
CID 51345696
(2S)-2-[3-(4-chlorophenyl)-6-oxo-5-(propanoylamino)pyridazin-1-yl]-N-(2,3-dimethylphenyl)propanamide
CID 94086831
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 40640795
N-(4-acetamidophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549421
(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7633398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide?
The IUPAC name of (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide (CID 95054473) is (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide.
What is the SMILES notation for (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide?
The canonical SMILES for (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide is CC[C@@H](C(=O)Nc1ccccc1)n1nc(-c2ccc(Cl)cc2)cc(NC(C)=O)c1=O.
What is the InChIKey of (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide?
The InChIKey is PVDRJGOMGOLASE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-3-20(21(29)25-17-7-5-4-6-8-17)27-22(30)19(24-14(2)28)13-18(26-27)15-9-11-16(23)12-10-15/h4-13,20H,3H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide?
(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide has a molecular weight of 424.89 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide is sourced from PubChem (CID 95054473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).