N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide

C21H17ClN6O6 — CID 98390998

IUPACN-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide
SMILESCC(=O)N(C(=O)CC(=O)N1N=C(C)[C@@H](/N=N/c2cccc([N+](=O)[O-])c2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN6O6/c1-12-20(24-23-15-4-3-5-17(10-15)28(33)34)21(32)27(25-12)19(31)11-18(30)26(13(2)29)16-8-6-14(22)7-9-16/h3-10,20H,11H2,1-2H3/b24-23+/t20-/m1/s1
InChIKeyBWYKHKMSRWKBEB-BBJJLJPOSA-N
MW484.86 g/mol
LogP3.41
Rot. Bonds6

About N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide

N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide (PubChem CID 98390998) has the molecular formula C21H17ClN6O6 and a molecular weight of 484.86 g/mol. Its IUPAC name is N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide
PubChem CID98390998
Molecular FormulaC21H17ClN6O6
Molecular Weight484.86 g/mol
Exact Mass484.09
IUPAC NameN-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide
SMILESCC(=O)N(C(=O)CC(=O)N1N=C(C)[C@@H](/N=N/c2cccc([N+](=O)[O-])c2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN6O6/c1-12-20(24-23-15-4-3-5-17(10-15)28(33)34)21(32)27(25-12)19(31)11-18(30)26(13(2)29)16-8-6-14(22)7-9-16/h3-10,20H,11H2,1-2H3/b24-23+/t20-/m1/s1
InChIKeyBWYKHKMSRWKBEB-BBJJLJPOSA-N
XLogP3.41
TPSA154.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(4R)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
CID 98390674
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide
CID 98390397
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
bis(3-nitrophenyl)diazene
CID 10858607
3-methyl-4-[(3-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carboximidamide;hydrochloride
CID 24844258
(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119086
4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 3106412
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 124544332
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
CID 58302636
1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone
CID 124527897

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide?
The IUPAC name of N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide (CID 98390998) is N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide?
The canonical SMILES for N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide is CC(=O)N(C(=O)CC(=O)N1N=C(C)[C@@H](/N=N/c2cccc([N+](=O)[O-])c2)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide?
The InChIKey is BWYKHKMSRWKBEB-BBJJLJPOSA-N. The full InChI is InChI=1S/C21H17ClN6O6/c1-12-20(24-23-15-4-3-5-17(10-15)28(33)34)21(32)27(25-12)19(31)11-18(30)26(13(2)29)16-8-6-14(22)7-9-16/h3-10,20H,11H2,1-2H3/b24-23+/t20-/m1/s1.
What are the key properties of N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide?
N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide has a molecular weight of 484.86 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide is sourced from PubChem (CID 98390998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).