N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

C19H17N5O4 — CID 135650678

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C19H17N5O4/c1-13-10-18(24(27)28)22-23(13)12-14-6-8-15(9-7-14)19(26)21-20-11-16-4-2-3-5-17(16)25/h2-11,25H,12H2,1H3,(H,21,26)/b20-11+
InChIKeyDVDOBNUJTCVHSQ-RGVLZGJSSA-N
MW379.38 g/mol
LogP2.62
Rot. Bonds6

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 135650678) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
PubChem CID135650678
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C19H17N5O4/c1-13-10-18(24(27)28)22-23(13)12-14-6-8-15(9-7-14)19(26)21-20-11-16-4-2-3-5-17(16)25/h2-11,25H,12H2,1H3,(H,21,26)/b20-11+
InChIKeyDVDOBNUJTCVHSQ-RGVLZGJSSA-N
XLogP2.62
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6253764
4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide
CID 5109539
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3606086
4-chloro-N-[(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3405547
N-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 23937075
1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 39937337
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5397578
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (CID 135650678) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccccc2O)cc1.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is DVDOBNUJTCVHSQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-13-10-18(24(27)28)22-23(13)12-14-6-8-15(9-7-14)19(26)21-20-11-16-4-2-3-5-17(16)25/h2-11,25H,12H2,1H3,(H,21,26)/b20-11+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 379.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 135650678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).