2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide

C19H17N5O5 — CID 6881316

IUPAC2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H17N5O5/c1-29-18-7-6-13(8-14(18)11-23-12-15(10-21-23)24(27)28)9-20-22-19(26)16-4-2-3-5-17(16)25/h2-10,12,25H,11H2,1H3,(H,22,26)/b20-9+
InChIKeyHNHLDSJJRNCXEC-AWQFTUOYSA-N
MW395.38 g/mol
LogP2.32
Rot. Bonds7

About 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide

2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide (PubChem CID 6881316) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide
PubChem CID6881316
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H17N5O5/c1-29-18-7-6-13(8-14(18)11-23-12-15(10-21-23)24(27)28)9-20-22-19(26)16-4-2-3-5-17(16)25/h2-10,12,25H,11H2,1H3,(H,22,26)/b20-9+
InChIKeyHNHLDSJJRNCXEC-AWQFTUOYSA-N
XLogP2.32
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide (CID 6881316) is 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide?
The InChIKey is HNHLDSJJRNCXEC-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-29-18-7-6-13(8-14(18)11-23-12-15(10-21-23)24(27)28)9-20-22-19(26)16-4-2-3-5-17(16)25/h2-10,12,25H,11H2,1H3,(H,22,26)/b20-9+.
What are the key properties of 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide?
2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide has a molecular weight of 395.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 6881316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).