N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide

C17H12Cl2N4O4 — CID 101318603

IUPACN-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cc(N2N=C(NC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N4O4/c1-9-5-12(7-13(18)16(9)19)22-15(24)8-14(21-22)20-17(25)10-3-2-4-11(6-10)23(26)27/h2-7H,8H2,1H3,(H,20,21,25)
InChIKeyUWHGMTMGKOZLGC-UHFFFAOYSA-N
MW407.21 g/mol
LogP3.69
Rot. Bonds3

About N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide

N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 101318603) has the molecular formula C17H12Cl2N4O4 and a molecular weight of 407.21 g/mol. Its IUPAC name is N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
PubChem CID101318603
Molecular FormulaC17H12Cl2N4O4
Molecular Weight407.21 g/mol
Exact Mass406.02
IUPAC NameN-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cc(N2N=C(NC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N4O4/c1-9-5-12(7-13(18)16(9)19)22-15(24)8-14(21-22)20-17(25)10-3-2-4-11(6-10)23(26)27/h2-7H,8H2,1H3,(H,20,21,25)
InChIKeyUWHGMTMGKOZLGC-UHFFFAOYSA-N
XLogP3.69
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', '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

N-[1-(3,5-dichloro-4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
CID 101318606
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 19298495
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(4-chloro-3-hydroxyphenyl)-3-nitrobenzamide
CID 64786524
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 3342665

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide (CID 101318603) is N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide is Cc1cc(N2N=C(NC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc(Cl)c1Cl.
What is the InChIKey of N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is UWHGMTMGKOZLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O4/c1-9-5-12(7-13(18)16(9)19)22-15(24)8-14(21-22)20-17(25)10-3-2-4-11(6-10)23(26)27/h2-7H,8H2,1H3,(H,20,21,25).
What are the key properties of N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide?
N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 407.21 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 101318603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).