N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide

C18H14BrClN4O4 — CID 19287050

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14BrClN4O4/c1-28-16-7-6-11(8-15(16)24(26)27)18(25)21-17-13(19)10-23(22-17)9-12-4-2-3-5-14(12)20/h2-8,10H,9H2,1H3,(H,21,22,25)
InChIKeyVFJDWUODCCXYIZ-UHFFFAOYSA-N
MW465.69 g/mol
LogP4.52
Rot. Bonds6

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 19287050) has the molecular formula C18H14BrClN4O4 and a molecular weight of 465.69 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
PubChem CID19287050
Molecular FormulaC18H14BrClN4O4
Molecular Weight465.69 g/mol
Exact Mass463.99
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14BrClN4O4/c1-28-16-7-6-11(8-15(16)24(26)27)18(25)21-17-13(19)10-23(22-17)9-12-4-2-3-5-14(12)20/h2-8,10H,9H2,1H3,(H,21,22,25)
InChIKeyVFJDWUODCCXYIZ-UHFFFAOYSA-N
XLogP4.52
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19287018
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19409123
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide
CID 19287145
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19287053
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803627
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285871
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19344949

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide (CID 19287050) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is VFJDWUODCCXYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O4/c1-28-16-7-6-11(8-15(16)24(26)27)18(25)21-17-13(19)10-23(22-17)9-12-4-2-3-5-14(12)20/h2-8,10H,9H2,1H3,(H,21,22,25).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 465.69 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 19287050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).