N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H20N4O3 — CID 4040412

IUPACN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C1COc2ccccc2O1
InChIInChI=1S/C25H20N4O3/c30-25(23-17-31-21-13-7-8-14-22(21)32-23)27-26-15-19-16-29(20-11-5-2-6-12-20)28-24(19)18-9-3-1-4-10-18/h1-16,23H,17H2,(H,27,30)
InChIKeyCPUYKCMQSPGRLV-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.83
Rot. Bonds5

About N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4040412) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4040412
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C1COc2ccccc2O1
InChIInChI=1S/C25H20N4O3/c30-25(23-17-31-21-13-7-8-14-22(21)32-23)27-26-15-19-16-29(20-11-5-2-6-12-20)28-24(19)18-9-3-1-4-10-18/h1-16,23H,17H2,(H,27,30)
InChIKeyCPUYKCMQSPGRLV-UHFFFAOYSA-N
XLogP3.83
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(3R)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238412
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6061296
(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237203
(3R)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6866552
N-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 6175980
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4040412) is N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C1COc2ccccc2O1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CPUYKCMQSPGRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c30-25(23-17-31-21-13-7-8-14-22(21)32-23)27-26-15-19-16-29(20-11-5-2-6-12-20)28-24(19)18-9-3-1-4-10-18/h1-16,23H,17H2,(H,27,30).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4040412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).