N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C17H12N6O6 — CID 135629473

IUPACN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H12N6O6/c24-16-11(6-12(22(26)27)7-15(16)23(28)29)9-18-21-17(25)14-8-13(19-20-14)10-4-2-1-3-5-10/h1-9,24H,(H,19,20)(H,21,25)/b18-9+
InChIKeyBBJJVIHJYSLYPW-GIJQJNRQSA-N
MW396.32 g/mol
LogP2.36
Rot. Bonds6

About N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 135629473) has the molecular formula C17H12N6O6 and a molecular weight of 396.32 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID135629473
Molecular FormulaC17H12N6O6
Molecular Weight396.32 g/mol
Exact Mass396.08
IUPAC NameN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H12N6O6/c24-16-11(6-12(22(26)27)7-15(16)23(28)29)9-18-21-17(25)14-8-13(19-20-14)10-4-2-1-3-5-10/h1-9,24H,(H,19,20)(H,21,25)/b18-9+
InChIKeyBBJJVIHJYSLYPW-GIJQJNRQSA-N
XLogP2.36
TPSA176.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
CID 6968325
N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 4278575
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135851245
2-hydroxy-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135479551
2-[[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 2048561
N-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6897161
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 86261450
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3274158
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 135629473) is N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is BBJJVIHJYSLYPW-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H12N6O6/c24-16-11(6-12(22(26)27)7-15(16)23(28)29)9-18-21-17(25)14-8-13(19-20-14)10-4-2-1-3-5-10/h1-9,24H,(H,19,20)(H,21,25)/b18-9+.
What are the key properties of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 396.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135629473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).