N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide

C24H19N5O3 — CID 6900134

IUPACN-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1cccnc1
InChIInChI=1S/C24H19N5O3/c30-24(18-5-4-10-25-14-18)27-26-15-19-16-29(20-6-2-1-3-7-20)28-23(19)17-8-9-21-22(13-17)32-12-11-31-21/h1-10,13-16H,11-12H2,(H,27,30)/b26-15+
InChIKeyZBELASQCGZSWFG-CVKSISIWSA-N
MW425.45 g/mol
LogP3.47
Rot. Bonds5

About N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide

N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 6900134) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID6900134
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC NameN-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1cccnc1
InChIInChI=1S/C24H19N5O3/c30-24(18-5-4-10-25-14-18)27-26-15-19-16-29(20-6-2-1-3-7-20)28-23(19)17-8-9-21-22(13-17)32-12-11-31-21/h1-10,13-16H,11-12H2,(H,27,30)/b26-15+
InChIKeyZBELASQCGZSWFG-CVKSISIWSA-N
XLogP3.47
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
CID 6899097
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-3-carboxamide
CID 6898640
4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
CID 3493540
1-phenyl-N-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-3-pyridin-3-ylpyrazole-4-carboxamide
CID 2319199
N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6244764
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 9015279
N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2369310
2,5-dichloro-N-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]benzamide
CID 2127687
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide (CID 6900134) is N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1cccnc1.
What is the InChIKey of N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is ZBELASQCGZSWFG-CVKSISIWSA-N. The full InChI is InChI=1S/C24H19N5O3/c30-24(18-5-4-10-25-14-18)27-26-15-19-16-29(20-6-2-1-3-7-20)28-23(19)17-8-9-21-22(13-17)32-12-11-31-21/h1-10,13-16H,11-12H2,(H,27,30)/b26-15+.
What are the key properties of N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6900134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).