1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide

C19H17N5O5 — CID 135567980

IUPAC1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C19H17N5O5/c1-12(15-8-7-14(25)9-17(15)26)20-21-19(27)16-10-18(24(28)29)22-23(16)11-13-5-3-2-4-6-13/h2-10,25-26H,11H2,1H3,(H,21,27)/b20-12+
InChIKeyPVSVZEFWQACLOB-UDWIEESQSA-N
MW395.38 g/mol
LogP2.40
Rot. Bonds6

About 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide

1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide (PubChem CID 135567980) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide
PubChem CID135567980
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C19H17N5O5/c1-12(15-8-7-14(25)9-17(15)26)20-21-19(27)16-10-18(24(28)29)22-23(16)11-13-5-3-2-4-6-13/h2-10,25-26H,11H2,1H3,(H,21,27)/b20-12+
InChIKeyPVSVZEFWQACLOB-UDWIEESQSA-N
XLogP2.40
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 ≤ 52.40
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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Related Compounds

N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 135549910
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 135630422
N'-(3-allyl-2-hydroxybenzylidene)-1-benzyl-3-nitro-1H-pyrazole-5-carbohydrazide
CID 135473444
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 135517114
2,4-dihydroxy-N'-(2-{3-nitro-5-methyl-1H-pyrazol-1-yl}-1-methylethylidene)benzohydrazide
CID 9616110
3-tert-butyl-N'-(2,4-dihydroxybenzylidene)-1-phenyl-1H-pyrazole-5-carbohydrazide
CID 135515715
4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-N'-[(E)-(2,4,6-trimethoxyphenyl)methylidene]benzohydrazide
CID 6868443
N'-(2,4-dihydroxybenzylidene)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 135533865
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
2,4-dihydroxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
CID 903038
N-[(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 940405
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 942161

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide (CID 135567980) is 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide is C/C(=N\NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide?
The InChIKey is PVSVZEFWQACLOB-UDWIEESQSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-12(15-8-7-14(25)9-17(15)26)20-21-19(27)16-10-18(24(28)29)22-23(16)11-13-5-3-2-4-6-13/h2-10,25-26H,11H2,1H3,(H,21,27)/b20-12+.
What are the key properties of 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide?
1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide has a molecular weight of 395.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 135567980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).