2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide

C14H15N5O5 — CID 5416406

IUPAC2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1nc([N+](=O)[O-])cc1C)=N/NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C14H15N5O5/c1-8(7-18-9(2)5-13(17-18)19(23)24)15-16-14(22)11-4-3-10(20)6-12(11)21/h3-6,20-21H,7H2,1-2H3,(H,16,22)/b15-8-
InChIKeyWLJVFYNDQJWNJW-NVNXTCNLSA-N
MW333.30 g/mol
LogP1.32
Rot. Bonds5

About 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide

2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 5416406) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID5416406
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1nc([N+](=O)[O-])cc1C)=N/NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C14H15N5O5/c1-8(7-18-9(2)5-13(17-18)19(23)24)15-16-14(22)11-4-3-10(20)6-12(11)21/h3-6,20-21H,7H2,1-2H3,(H,16,22)/b15-8-
InChIKeyWLJVFYNDQJWNJW-NVNXTCNLSA-N
XLogP1.32
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
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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Related Compounds

2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
CID 6153464
N-[1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 5195767
4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5396965
2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4692567
2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 171979184
2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
N-(4-acetamidophenyl)-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 4865570
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135607544
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171
methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
CID 112752323

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide (CID 5416406) is 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide is C/C(Cn1nc([N+](=O)[O-])cc1C)=N/NC(=O)c1ccc(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is WLJVFYNDQJWNJW-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H15N5O5/c1-8(7-18-9(2)5-13(17-18)19(23)24)15-16-14(22)11-4-3-10(20)6-12(11)21/h3-6,20-21H,7H2,1-2H3,(H,16,22)/b15-8-.
What are the key properties of 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 333.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 5416406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).