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

C13H13N5O5 — CID 135630422

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C13H13N5O5/c1-8-4-12(18(22)23)16-17(8)7-13(21)15-14-6-9-2-3-10(19)5-11(9)20/h2-6,19-20H,7H2,1H3,(H,15,21)/b14-6+
InChIKeyOGYCRKGLFBQVCS-MKMNVTDBSA-N
MW319.28 g/mol
LogP0.66
Rot. Bonds5

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

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 135630422) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID135630422
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C13H13N5O5/c1-8-4-12(18(22)23)16-17(8)7-13(21)15-14-6-9-2-3-10(19)5-11(9)20/h2-6,19-20H,7H2,1H3,(H,15,21)/b14-6+
InChIKeyOGYCRKGLFBQVCS-MKMNVTDBSA-N
XLogP0.66
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.66
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-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 135630422) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is OGYCRKGLFBQVCS-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-8-4-12(18(22)23)16-17(8)7-13(21)15-14-6-9-2-3-10(19)5-11(9)20/h2-6,19-20H,7H2,1H3,(H,15,21)/b14-6+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 319.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 135630422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).