4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide

C20H19ClN4O3 — CID 46189283

IUPAC4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide
SMILESCCc1cc(CC)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H19ClN4O3/c1-3-15-11-17(4-2)24(23-15)18-10-9-16(12-19(18)25(27)28)22-20(26)13-5-7-14(21)8-6-13/h5-12H,3-4H2,1-2H3,(H,22,26)
InChIKeyKKZCMUIZLCUGTP-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.81
Rot. Bonds6

About 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide

4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide (PubChem CID 46189283) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide
PubChem CID46189283
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide
SMILESCCc1cc(CC)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H19ClN4O3/c1-3-15-11-17(4-2)24(23-15)18-10-9-16(12-19(18)25(27)28)22-20(26)13-5-7-14(21)8-6-13/h5-12H,3-4H2,1-2H3,(H,22,26)
InChIKeyKKZCMUIZLCUGTP-UHFFFAOYSA-N
XLogP4.81
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 60739029
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
4-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43708425
4-(aminomethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43708452
4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide
CID 58443624
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861
4-(chloromethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43346941
N-(4-chlorophenyl)-3-(methylamino)-4-nitrobenzamide
CID 62680843
2,6-dichloro-N-(4-fluoro-3-nitrophenyl)pyridine-4-carboxamide
CID 60651052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide (CID 46189283) is 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide is CCc1cc(CC)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide?
The InChIKey is KKZCMUIZLCUGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-3-15-11-17(4-2)24(23-15)18-10-9-16(12-19(18)25(27)28)22-20(26)13-5-7-14(21)8-6-13/h5-12H,3-4H2,1-2H3,(H,22,26).
What are the key properties of 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide?
4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide has a molecular weight of 398.85 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide is sourced from PubChem (CID 46189283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).