5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

C19H19N5O4 — CID 6882958

IUPAC5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)n[nH]1
InChIInChI=1S/C19H19N5O4/c1-19(2,3)17-10-14(21-22-17)18(25)23-20-11-12-8-9-16(28-12)13-6-4-5-7-15(13)24(26)27/h4-11H,1-3H3,(H,21,22)(H,23,25)/b20-11+
InChIKeyZHQWELJXLCWAIW-RGVLZGJSSA-N
MW381.39 g/mol
LogP3.64
Rot. Bonds5

About 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6882958) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6882958
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)n[nH]1
InChIInChI=1S/C19H19N5O4/c1-19(2,3)17-10-14(21-22-17)18(25)23-20-11-12-8-9-16(28-12)13-6-4-5-7-15(13)24(26)27/h4-11H,1-3H3,(H,21,22)(H,23,25)/b20-11+
InChIKeyZHQWELJXLCWAIW-RGVLZGJSSA-N
XLogP3.64
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(4-ethylphenyl)-N'-[(E)-furan-2-ylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6888582
(E)-3-methyl-N'-((5-(3-nitrophenyl)furan-2-yl)methylene)-1H-pyrazole-5-carbohydrazide
CID 6882215
N'-{(E)-[5-(3-bromophenyl)furan-2-yl]methylidene}-3-methyl-1H-pyrazole-5-carbohydrazide
CID 6885502
N'-{(E)-[5-(3-chlorophenyl)furan-2-yl]methylidene}-3-methyl-1H-pyrazole-5-carbohydrazide
CID 6870823
N'-(2-furylmethylene)-3-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide
CID 5342745
N-[[5-(2-chloro-4-nitro-phenyl)-2-furyl]methyleneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 6885235
N-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6866574
5-methyl-N-[[5-(2-methyl-4-nitrophenyl)-2-furanyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 9695789
N'-(4-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 6862300
N'-(3-(2-Meo-PH)-2-propenylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 6862318
3-(3-Ethoxyphenyl)-N'-(2-furylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6872301
N'-(2-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 6862316

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (CID 6882958) is 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is ZHQWELJXLCWAIW-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-19(2,3)17-10-14(21-22-17)18(25)23-20-11-12-8-9-16(28-12)13-6-4-5-7-15(13)24(26)27/h4-11H,1-3H3,(H,21,22)(H,23,25)/b20-11+.
What are the key properties of 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6882958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).