3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C18H13N5O5 — CID 6888970

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H13N5O5/c24-18(22-19-9-11-2-1-3-13(6-11)23(25)26)15-8-14(20-21-15)12-4-5-16-17(7-12)28-10-27-16/h1-9H,10H2,(H,20,21)(H,22,24)/b19-9+
InChIKeyGNTSXXRUBIWCAK-DJKKODMXSA-N
MW379.33 g/mol
LogP2.48
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6888970) has the molecular formula C18H13N5O5 and a molecular weight of 379.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6888970
Molecular FormulaC18H13N5O5
Molecular Weight379.33 g/mol
Exact Mass379.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H13N5O5/c24-18(22-19-9-11-2-1-3-13(6-11)23(25)26)15-8-14(20-21-15)12-4-5-16-17(7-12)28-10-27-16/h1-9H,10H2,(H,20,21)(H,22,24)/b19-9+
InChIKeyGNTSXXRUBIWCAK-DJKKODMXSA-N
XLogP2.48
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
3-(1,3-benzodioxol-5-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 9619635
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928408
N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289
N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide
CID 1928873
5-(4-Meo-PH)-2H-pyrazole-3-carboxylic acid (3,4,5-tri-meo-benzylidene)-hydrazide
CID 5726113
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(4-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6888879
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(4-fluorophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6889164
3-(1,3-benzodioxol-5-yl)-N'-[(E)-phenylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6889221
3(1,3-Benzodioxol-5-YL)-N'-(3,4-DI-meo-benzylidene)-1H-pyrazole-5-carbohydrazide
CID 9663567
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(4-hydroxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 135521446
(E)-3-(benzo[d][1,3]dioxol-5-yl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135521453

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6888970) is 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is GNTSXXRUBIWCAK-DJKKODMXSA-N. The full InChI is InChI=1S/C18H13N5O5/c24-18(22-19-9-11-2-1-3-13(6-11)23(25)26)15-8-14(20-21-15)12-4-5-16-17(7-12)28-10-27-16/h1-9H,10H2,(H,20,21)(H,22,24)/b19-9+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 379.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).