N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide

C29H26N6O2 — CID 134695270

IUPACN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(C)Oc2nc3ccccc3nc2C)cc1
InChIInChI=1S/C29H26N6O2/c1-19-13-15-22(16-14-19)27-23(18-35(34-27)24-9-5-4-6-10-24)17-30-33-28(36)21(3)37-29-20(2)31-25-11-7-8-12-26(25)32-29/h4-18,21H,1-3H3,(H,33,36)
InChIKeyUIRLNYJAEHXKAW-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.02
Rot. Bonds7

About N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide

N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide (PubChem CID 134695270) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide
PubChem CID134695270
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC NameN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(C)Oc2nc3ccccc3nc2C)cc1
InChIInChI=1S/C29H26N6O2/c1-19-13-15-22(16-14-19)27-23(18-35(34-27)24-9-5-4-6-10-24)17-30-33-28(36)21(3)37-29-20(2)31-25-11-7-8-12-26(25)32-29/h4-18,21H,1-3H3,(H,33,36)
InChIKeyUIRLNYJAEHXKAW-UHFFFAOYSA-N
XLogP5.02
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.02
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-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide?
The IUPAC name of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide (CID 134695270) is N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide?
The canonical SMILES for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C(C)Oc2nc3ccccc3nc2C)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide?
The InChIKey is UIRLNYJAEHXKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-19-13-15-22(16-14-19)27-23(18-35(34-27)24-9-5-4-6-10-24)17-30-33-28(36)21(3)37-29-20(2)31-25-11-7-8-12-26(25)32-29/h4-18,21H,1-3H3,(H,33,36).
What are the key properties of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide?
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide has a molecular weight of 490.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide is sourced from PubChem (CID 134695270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).