N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C25H20N4O3 — CID 5336743

IUPACN-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H20N4O3/c1-17-7-9-18(10-8-17)24-20(15-29(28-24)21-5-3-2-4-6-21)14-26-27-25(30)19-11-12-22-23(13-19)32-16-31-22/h2-15H,16H2,1H3,(H,27,30)/b26-14+
InChIKeyNDMIRUGIQRERJD-VULFUBBASA-N
MW424.46 g/mol
LogP4.34
Rot. Bonds5

About N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5336743) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5336743
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC NameN-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H20N4O3/c1-17-7-9-18(10-8-17)24-20(15-29(28-24)21-5-3-2-4-6-21)14-26-27-25(30)19-11-12-22-23(13-19)32-16-31-22/h2-15H,16H2,1H3,(H,27,30)/b26-14+
InChIKeyNDMIRUGIQRERJD-VULFUBBASA-N
XLogP4.34
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 ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5336743) is N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NDMIRUGIQRERJD-VULFUBBASA-N. The full InChI is InChI=1S/C25H20N4O3/c1-17-7-9-18(10-8-17)24-20(15-29(28-24)21-5-3-2-4-6-21)14-26-27-25(30)19-11-12-22-23(13-19)32-16-31-22/h2-15H,16H2,1H3,(H,27,30)/b26-14+.
What are the key properties of N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5336743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).