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

C32H23ClN6O6 — CID 98390397

IUPAC4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide
SMILESCc1ccc(N(C(=O)CC(=O)N2N=C(c3ccccc3)[C@@H](/N=N/c3ccc([N+](=O)[O-])cc3)C2=O)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H23ClN6O6/c1-20-7-15-25(16-8-20)37(31(42)22-9-11-23(33)12-10-22)27(40)19-28(41)38-32(43)30(29(36-38)21-5-3-2-4-6-21)35-34-24-13-17-26(18-14-24)39(44)45/h2-18,30H,19H2,1H3/b35-34+/t30-/m1/s1
InChIKeyLVROGXZBMYMMQI-BLQAQOLKSA-N
MW623.03 g/mol
LogP6.05
Rot. Bonds8

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

4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide (PubChem CID 98390397) has the molecular formula C32H23ClN6O6 and a molecular weight of 623.03 g/mol. Its IUPAC name is 4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide
PubChem CID98390397
Molecular FormulaC32H23ClN6O6
Molecular Weight623.03 g/mol
Exact Mass622.14
IUPAC Name4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide
SMILESCc1ccc(N(C(=O)CC(=O)N2N=C(c3ccccc3)[C@@H](/N=N/c3ccc([N+](=O)[O-])cc3)C2=O)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H23ClN6O6/c1-20-7-15-25(16-8-20)37(31(42)22-9-11-23(33)12-10-22)27(40)19-28(41)38-32(43)30(29(36-38)21-5-3-2-4-6-21)35-34-24-13-17-26(18-14-24)39(44)45/h2-18,30H,19H2,1H3/b35-34+/t30-/m1/s1
InChIKeyLVROGXZBMYMMQI-BLQAQOLKSA-N
XLogP6.05
TPSA154.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.03
LogP ≤ 56.05
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-[(4S)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
CID 98390675
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
N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide
CID 98390998
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
CID 42632407
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
CID 58302636
N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide
CID 4779222
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
N-(4-methylphenyl)-N-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]acetamide
CID 4863275
N-[4-[(4-chlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3810371
N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide
CID 95242415
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide?
The IUPAC name of 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) is 4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide.
What is the SMILES notation for 4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide?
The canonical SMILES for 4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide is Cc1ccc(N(C(=O)CC(=O)N2N=C(c3ccccc3)[C@@H](/N=N/c3ccc([N+](=O)[O-])cc3)C2=O)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide?
The InChIKey is LVROGXZBMYMMQI-BLQAQOLKSA-N. The full InChI is InChI=1S/C32H23ClN6O6/c1-20-7-15-25(16-8-20)37(31(42)22-9-11-23(33)12-10-22)27(40)19-28(41)38-32(43)30(29(36-38)21-5-3-2-4-6-21)35-34-24-13-17-26(18-14-24)39(44)45/h2-18,30H,19H2,1H3/b35-34+/t30-/m1/s1.
What are the key properties of 4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide?
4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide has a molecular weight of 623.03 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylphenyl)-N-[3-[(4R)-4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide is sourced from PubChem (CID 98390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).