2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide

C27H21ClN6O6 — CID 98390675

IUPAC2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
SMILESCC1=NN(C(=O)CC(=O)N(C(=O)c2ccccc2Cl)c2ccc(C)cc2)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H21ClN6O6/c1-16-7-11-19(12-8-16)32(26(37)21-5-3-4-6-22(21)28)23(35)15-24(36)33-27(38)25(17(2)31-33)30-29-18-9-13-20(14-10-18)34(39)40/h3-14,25H,15H2,1-2H3/b30-29+/t25-/m0/s1
InChIKeyLEPKGGMLGOFPKJ-FEIADIGBSA-N
MW560.95 g/mol
LogP5.02
Rot. Bonds7

About 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide

2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide (PubChem CID 98390675) has the molecular formula C27H21ClN6O6 and a molecular weight of 560.95 g/mol. Its IUPAC name is 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
PubChem CID98390675
Molecular FormulaC27H21ClN6O6
Molecular Weight560.95 g/mol
Exact Mass560.12
IUPAC Name2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
SMILESCC1=NN(C(=O)CC(=O)N(C(=O)c2ccccc2Cl)c2ccc(C)cc2)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H21ClN6O6/c1-16-7-11-19(12-8-16)32(26(37)21-5-3-4-6-22(21)28)23(35)15-24(36)33-27(38)25(17(2)31-33)30-29-18-9-13-20(14-10-18)34(39)40/h3-14,25H,15H2,1-2H3/b30-29+/t25-/m0/s1
InChIKeyLEPKGGMLGOFPKJ-FEIADIGBSA-N
XLogP5.02
TPSA154.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.95
LogP ≤ 55.02
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
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
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
2-chloro-N,N'-bis(4-methylphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4585726
N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide
CID 95242415
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106497
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
CID 98119033
(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 46226710
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide?
The IUPAC name of 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide (CID 98390675) is 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide is CC1=NN(C(=O)CC(=O)N(C(=O)c2ccccc2Cl)c2ccc(C)cc2)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide?
The InChIKey is LEPKGGMLGOFPKJ-FEIADIGBSA-N. The full InChI is InChI=1S/C27H21ClN6O6/c1-16-7-11-19(12-8-16)32(26(37)21-5-3-4-6-22(21)28)23(35)15-24(36)33-27(38)25(17(2)31-33)30-29-18-9-13-20(14-10-18)34(39)40/h3-14,25H,15H2,1-2H3/b30-29+/t25-/m0/s1.
What are the key properties of 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide?
2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide has a molecular weight of 560.95 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 98390675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).