4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide

C19H17ClN4O4 — CID 19292599

IUPAC4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1nccc1CNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H17ClN4O4/c1-23-16(8-9-22-23)11-21-19(25)14-4-2-13(3-5-14)12-28-18-7-6-15(24(26)27)10-17(18)20/h2-10H,11-12H2,1H3,(H,21,25)
InChIKeyQTZHGASZJPAKFY-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.49
Rot. Bonds7

About 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide (PubChem CID 19292599) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
PubChem CID19292599
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1nccc1CNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H17ClN4O4/c1-23-16(8-9-22-23)11-21-19(25)14-4-2-13(3-5-14)12-28-18-7-6-15(24(26)27)10-17(18)20/h2-10H,11-12H2,1H3,(H,21,25)
InChIKeyQTZHGASZJPAKFY-UHFFFAOYSA-N
XLogP3.49
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.49
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-[(2,4-dichlorophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292553
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide
CID 19332121
4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394358
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19326077
5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19292533
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19461860
N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19586056
2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302524
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19463617
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19407311

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide (CID 19292599) is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide is Cn1nccc1CNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide?
The InChIKey is QTZHGASZJPAKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-23-16(8-9-22-23)11-21-19(25)14-4-2-13(3-5-14)12-28-18-7-6-15(24(26)27)10-17(18)20/h2-10H,11-12H2,1H3,(H,21,25).
What are the key properties of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide?
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide has a molecular weight of 400.82 g/mol, XLogP of 3.49, 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-[(2-methylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 19292599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).