diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate

C23H23N3O4 — CID 123869250

IUPACdiethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate
SMILESCCOC(=O)C(C=Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H23N3O4/c1-3-29-22(27)19(23(28)30-4-2)16-24-21-15-20(17-11-7-5-8-12-17)25-26(21)18-13-9-6-10-14-18/h5-16,19H,3-4H2,1-2H3
InChIKeyASKBXVHLKIZUGZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.98
Rot. Bonds8

About diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate

diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate (PubChem CID 123869250) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate
PubChem CID123869250
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namediethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate
SMILESCCOC(=O)C(C=Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H23N3O4/c1-3-29-22(27)19(23(28)30-4-2)16-24-21-15-20(17-11-7-5-8-12-17)25-26(21)18-13-9-6-10-14-18/h5-16,19H,3-4H2,1-2H3
InChIKeyASKBXVHLKIZUGZ-UHFFFAOYSA-N
XLogP3.98
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine
CID 132814570
N-[(2R)-pentan-2-yl]-1,3-diphenylpyrazole-5-carboxamide
CID 7930702
N-(1,3-diphenylpyrazol-5-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
CID 126057753
[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate
CID 25250622
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
CID 4520619
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-(3-phenylmethoxycyclohexa-1,3-dien-5-yn-1-yl)methanimine
CID 126075969
1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine
CID 94849417
[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126029930
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate (CID 123869250) is diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate is CCOC(=O)C(C=Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate?
The InChIKey is ASKBXVHLKIZUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-29-22(27)19(23(28)30-4-2)16-24-21-15-20(17-11-7-5-8-12-17)25-26(21)18-13-9-6-10-14-18/h5-16,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate?
diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate has a molecular weight of 405.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]propanedioate is sourced from PubChem (CID 123869250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).