N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide

C23H18N4O3 — CID 164627273

IUPACN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCCO2)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C23H18N4O3/c28-23(27-24-14-15-5-8-21-22(11-15)30-10-9-29-21)20-13-19(25-26-20)18-7-6-16-3-1-2-4-17(16)12-18/h1-8,11-14H,9-10H2,(H,25,26)(H,27,28)/b24-14+
InChIKeyLPLGIDPZKBFFCH-ZVHZXABRSA-N
MW398.42 g/mol
LogP3.77
Rot. Bonds4

About N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide

N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 164627273) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
PubChem CID164627273
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC NameN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCCO2)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C23H18N4O3/c28-23(27-24-14-15-5-8-21-22(11-15)30-10-9-29-21)20-13-19(25-26-20)18-7-6-16-3-1-2-4-17(16)12-18/h1-8,11-14H,9-10H2,(H,25,26)(H,27,28)/b24-14+
InChIKeyLPLGIDPZKBFFCH-ZVHZXABRSA-N
XLogP3.77
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.77
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 N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide (CID 164627273) is N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCCO2)c1cc(-c2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is LPLGIDPZKBFFCH-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-23(27-24-14-15-5-8-21-22(11-15)30-10-9-29-21)20-13-19(25-26-20)18-7-6-16-3-1-2-4-17(16)12-18/h1-8,11-14H,9-10H2,(H,25,26)(H,27,28)/b24-14+.
What are the key properties of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 164627273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).