4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide

C20H19ClN4O4 — CID 19394358

IUPAC4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
SMILESCCn1ncc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)c1C
InChIInChI=1S/C20H19ClN4O4/c1-3-24-13(2)18(11-22-24)23-20(26)15-6-4-14(5-7-15)12-29-19-9-8-16(25(27)28)10-17(19)21/h4-11H,3,12H2,1-2H3,(H,23,26)
InChIKeyHTTRLNZVPSEBEJ-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.60
Rot. Bonds7

About 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide

4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide (PubChem CID 19394358) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
PubChem CID19394358
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
SMILESCCn1ncc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)c1C
InChIInChI=1S/C20H19ClN4O4/c1-3-24-13(2)18(11-22-24)23-20(26)15-6-4-14(5-7-15)12-29-19-9-8-16(25(27)28)10-17(19)21/h4-11H,3,12H2,1-2H3,(H,23,26)
InChIKeyHTTRLNZVPSEBEJ-UHFFFAOYSA-N
XLogP4.60
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.60
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

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340362
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19463637
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19461860
N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide
CID 19394271
4-[(3-chlorophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394370
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292599
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide
CID 19332121
methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406765
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19407311
N-(2-chloro-4-nitrophenyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 2896964
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19326077

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide?
The IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide (CID 19394358) is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide is CCn1ncc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)c1C.
What is the InChIKey of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide?
The InChIKey is HTTRLNZVPSEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-3-24-13(2)18(11-22-24)23-20(26)15-6-4-14(5-7-15)12-29-19-9-8-16(25(27)28)10-17(19)21/h4-11H,3,12H2,1-2H3,(H,23,26).
What are the key properties of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide?
4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide has a molecular weight of 414.85 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 19394358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).