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

C17H21N5O5 — CID 135526495

IUPAC5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c1O
InChIInChI=1S/C17H21N5O5/c1-5-27-13-7-11(22(25)26)6-10(15(13)23)9-18-21-16(24)12-8-14(20-19-12)17(2,3)4/h6-9,23H,5H2,1-4H3,(H,19,20)(H,21,24)/b18-9+
InChIKeyFKVIOPHCFRSFAZ-GIJQJNRQSA-N
MW375.39 g/mol
LogP2.48
Rot. Bonds6

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

5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135526495) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135526495
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c1O
InChIInChI=1S/C17H21N5O5/c1-5-27-13-7-11(22(25)26)6-10(15(13)23)9-18-21-16(24)12-8-14(20-19-12)17(2,3)4/h6-9,23H,5H2,1-4H3,(H,19,20)(H,21,24)/b18-9+
InChIKeyFKVIOPHCFRSFAZ-GIJQJNRQSA-N
XLogP2.48
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N'-{3-ethoxy-2-hydroxy-5-nitrobenzylidene}-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135489041
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289
(E)-3-cyclopropyl-N'-(3-ethoxy-2-hydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135648744
N'-(3-Ethoxy-2-hydroxybenzylidene)3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135644315
N'-(3-Ethoxy-2-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135437787
N'-(3-Ethoxy-4-hydroxybenzylidene)3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135554352
N'-(2-Hydroxy-3-methoxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473297
3-(3-ethoxyphenyl)-N'-(2-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135437788
3-(2-Ethoxyphenyl)-N'-(1-(4-HO-3-meo-PH)ethylidene)-1H-pyrazole-5-carbohydrazide
CID 135547233
3-(4-(Benzyloxy)PH)-N'-(2-HO-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135615774
N'-(1-(4-HO-3-Meo-PH)ethylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135683064

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135526495) is 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c1O.
What is the InChIKey of 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is FKVIOPHCFRSFAZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-5-27-13-7-11(22(25)26)6-10(15(13)23)9-18-21-16(24)12-8-14(20-19-12)17(2,3)4/h6-9,23H,5H2,1-4H3,(H,19,20)(H,21,24)/b18-9+.
What are the key properties of 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135526495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).