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

C18H14N4O3 — CID 6889221

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H14N4O3/c23-18(22-19-10-12-4-2-1-3-5-12)15-9-14(20-21-15)13-6-7-16-17(8-13)25-11-24-16/h1-10H,11H2,(H,20,21)(H,22,23)/b19-10+
InChIKeySEXIGMJOUWEOQF-VXLYETTFSA-N
MW334.34 g/mol
LogP2.57
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6889221) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6889221
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H14N4O3/c23-18(22-19-10-12-4-2-1-3-5-12)15-9-14(20-21-15)13-6-7-16-17(8-13)25-11-24-16/h1-10H,11H2,(H,20,21)(H,22,23)/b19-10+
InChIKeySEXIGMJOUWEOQF-VXLYETTFSA-N
XLogP2.57
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-benzylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide (CID 6889221) is 3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is SEXIGMJOUWEOQF-VXLYETTFSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-18(22-19-10-12-4-2-1-3-5-12)15-9-14(20-21-15)13-6-7-16-17(8-13)25-11-24-16/h1-10H,11H2,(H,20,21)(H,22,23)/b19-10+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(E)-benzylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6889221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).