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

C24H19N5O3 — CID 6901055

IUPACN-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccncc1
InChIInChI=1S/C24H19N5O3/c30-24(17-8-10-25-11-9-17)27-26-15-19-16-29(20-4-2-1-3-5-20)28-23(19)18-6-7-21-22(14-18)32-13-12-31-21/h1-11,14-16H,12-13H2,(H,27,30)/b26-15+
InChIKeyYNCPHALRGSAFFN-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-4-carboxamide

N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 6901055) 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-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID6901055
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-4-carboxamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccncc1
InChIInChI=1S/C24H19N5O3/c30-24(17-8-10-25-11-9-17)27-26-15-19-16-29(20-4-2-1-3-5-20)28-23(19)18-6-7-21-22(14-18)32-13-12-31-21/h1-11,14-16H,12-13H2,(H,27,30)/b26-15+
InChIKeyYNCPHALRGSAFFN-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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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-4-carboxamide?
The IUPAC name of N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide (CID 6901055) is N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccncc1.
What is the InChIKey of N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is YNCPHALRGSAFFN-CVKSISIWSA-N. The full InChI is InChI=1S/C24H19N5O3/c30-24(17-8-10-25-11-9-17)27-26-15-19-16-29(20-4-2-1-3-5-20)28-23(19)18-6-7-21-22(14-18)32-13-12-31-21/h1-11,14-16H,12-13H2,(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-4-carboxamide?
N-[(E)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-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-4-carboxamide is sourced from PubChem (CID 6901055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).