N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide

C20H20FN5O4 — CID 86894060

IUPACN-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)Nc2ccnn2Cc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20FN5O4/c1-30-11-10-22-17-7-6-14(12-18(17)26(28)29)20(27)24-19-8-9-23-25(19)13-15-4-2-3-5-16(15)21/h2-9,12,22H,10-11,13H2,1H3,(H,24,27)
InChIKeyMIYVEAPWZCACIL-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.29
Rot. Bonds9

About N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide

N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide (PubChem CID 86894060) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
PubChem CID86894060
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC NameN-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)Nc2ccnn2Cc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20FN5O4/c1-30-11-10-22-17-7-6-14(12-18(17)26(28)29)20(27)24-19-8-9-23-25(19)13-15-4-2-3-5-16(15)21/h2-9,12,22H,10-11,13H2,1H3,(H,24,27)
InChIKeyMIYVEAPWZCACIL-UHFFFAOYSA-N
XLogP3.29
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 18102449
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide
CID 16960619
N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 86916462
N-(5-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 26721757
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
4-(2-methoxyethylamino)-3-nitro-N-(2-phenylphenyl)benzamide
CID 27826692
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-methoxyethylamino)-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 55919689
4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 27053390
N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826592

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide (CID 86894060) is N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide is COCCNc1ccc(C(=O)Nc2ccnn2Cc2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The InChIKey is MIYVEAPWZCACIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-30-11-10-22-17-7-6-14(12-18(17)26(28)29)20(27)24-19-8-9-23-25(19)13-15-4-2-3-5-16(15)21/h2-9,12,22H,10-11,13H2,1H3,(H,24,27).
What are the key properties of N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide has a molecular weight of 413.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 86894060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).