3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C18H13N5O5 — CID 6888879

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H13N5O5/c24-18(22-19-9-11-1-4-13(5-2-11)23(25)26)15-8-14(20-21-15)12-3-6-16-17(7-12)28-10-27-16/h1-9H,10H2,(H,20,21)(H,22,24)/b19-9+
InChIKeyGJDWSZICTINLQQ-DJKKODMXSA-N
MW379.33 g/mol
LogP2.48
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6888879) 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)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6888879
Molecular FormulaC18H13N5O5
Molecular Weight379.33 g/mol
Exact Mass379.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H13N5O5/c24-18(22-19-9-11-1-4-13(5-2-11)23(25)26)15-8-14(20-21-15)12-3-6-16-17(7-12)28-10-27-16/h1-9H,10H2,(H,20,21)(H,22,24)/b19-9+
InChIKeyGJDWSZICTINLQQ-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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6888879) is 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is GJDWSZICTINLQQ-DJKKODMXSA-N. The full InChI is InChI=1S/C18H13N5O5/c24-18(22-19-9-11-1-4-13(5-2-11)23(25)26)15-8-14(20-21-15)12-3-6-16-17(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)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-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)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).