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

C19H17N5O5 — CID 1424244

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)NN=Cc2ccc(O)cc2O)cc1
InChIInChI=1S/C19H17N5O5/c1-12-8-18(24(28)29)22-23(12)11-13-2-4-14(5-3-13)19(27)21-20-10-15-6-7-16(25)9-17(15)26/h2-10,25-26H,11H2,1H3,(H,21,27)
InChIKeyWMVBZPNDLUXGDJ-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.32
Rot. Bonds6

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

N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 1424244) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
PubChem CID1424244
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)NN=Cc2ccc(O)cc2O)cc1
InChIInChI=1S/C19H17N5O5/c1-12-8-18(24(28)29)22-23(12)11-13-2-4-14(5-3-13)19(27)21-20-10-15-6-7-16(25)9-17(15)26/h2-10,25-26H,11H2,1H3,(H,21,27)
InChIKeyWMVBZPNDLUXGDJ-UHFFFAOYSA-N
XLogP2.32
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (CID 1424244) is N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)NN=Cc2ccc(O)cc2O)cc1.
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is WMVBZPNDLUXGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-12-8-18(24(28)29)22-23(12)11-13-2-4-14(5-3-13)19(27)21-20-10-15-6-7-16(25)9-17(15)26/h2-10,25-26H,11H2,1H3,(H,21,27).
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 395.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 1424244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).