5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide

C19H19N5O6 — CID 91648292

IUPAC5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
SMILESCOCOc1cc([N+](=O)[O-])c(C(=O)NCc2cccnc2-n2cccn2)cc1OC
InChIInChI=1S/C19H19N5O6/c1-28-12-30-17-10-15(24(26)27)14(9-16(17)29-2)19(25)21-11-13-5-3-6-20-18(13)23-8-4-7-22-23/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyVNIDHUXNQHAECE-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.10
Rot. Bonds9

About 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide

5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide (PubChem CID 91648292) has the molecular formula C19H19N5O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
PubChem CID91648292
Molecular FormulaC19H19N5O6
Molecular Weight413.39 g/mol
Exact Mass413.13
IUPAC Name5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
SMILESCOCOc1cc([N+](=O)[O-])c(C(=O)NCc2cccnc2-n2cccn2)cc1OC
InChIInChI=1S/C19H19N5O6/c1-28-12-30-17-10-15(24(26)27)14(9-16(17)29-2)19(25)21-11-13-5-3-6-20-18(13)23-8-4-7-22-23/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyVNIDHUXNQHAECE-UHFFFAOYSA-N
XLogP2.10
TPSA130.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 34584460
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55706298
2-chloro-4-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 31925933
4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 55721166
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 24548719
4-ethoxy-5-methoxy-2-nitro-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31907819
4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515
5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
1-(3-nitrophenyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-3-carboxamide
CID 38604575
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide (CID 91648292) is 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide is COCOc1cc([N+](=O)[O-])c(C(=O)NCc2cccnc2-n2cccn2)cc1OC.
What is the InChIKey of 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?
The InChIKey is VNIDHUXNQHAECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6/c1-28-12-30-17-10-15(24(26)27)14(9-16(17)29-2)19(25)21-11-13-5-3-6-20-18(13)23-8-4-7-22-23/h3-10H,11-12H2,1-2H3,(H,21,25).
What are the key properties of 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide?
5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide has a molecular weight of 413.39 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 91648292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).