(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate

C21H16N4O5-2 — CID 7859803

IUPAC(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate
SMILESO=C([O-])CC/C(=N\NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H18N4O5/c26-18(27)12-11-17(21(29)30)22-23-20(28)16-13-25(15-9-5-2-6-10-15)24-19(16)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,23,28)(H,26,27)(H,29,30)/p-2/b22-17+
InChIKeyXAZQIOVEICIXEI-OQKWZONESA-L
MW404.38 g/mol
LogP-0.09
Rot. Bonds8

About (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate

(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate (PubChem CID 7859803) has the molecular formula C21H16N4O5-2 and a molecular weight of 404.38 g/mol. Its IUPAC name is (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate.

Molecular Properties

Compound Name(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate
PubChem CID7859803
Molecular FormulaC21H16N4O5-2
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate
SMILESO=C([O-])CC/C(=N\NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H18N4O5/c26-18(27)12-11-17(21(29)30)22-23-20(28)16-13-25(15-9-5-2-6-10-15)24-19(16)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,23,28)(H,26,27)(H,29,30)/p-2/b22-17+
InChIKeyXAZQIOVEICIXEI-OQKWZONESA-L
XLogP-0.09
TPSA139.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid
CID 7859804
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
CID 135794969
N-(1-hydroxypropan-2-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 78856855
N-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 9204822
N-[2-(dimethylamino)ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 42282105
N'-hexanoyl-1,3-diphenylpyrazole-4-carbohydrazide
CID 36708528
N',1,3-triphenylpyrazole-4-carbohydrazide
CID 78775028
N-(3-hydroxybutyl)-1,3-diphenylpyrazole-4-carboxamide
CID 111429323
1,3-diphenyl-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-4-carboxamide
CID 7929589
N-(2,5-dimethylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281305
1,3-diphenyl-N'-propylsulfonylpyrazole-4-carbohydrazide
CID 2431760
N-(4-methylpiperazin-4-ium-1-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 9204821

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate?
The IUPAC name of (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate (CID 7859803) is (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate.
What is the SMILES notation for (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate?
The canonical SMILES for (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate is O=C([O-])CC/C(=N\NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[O-].
What is the InChIKey of (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate?
The InChIKey is XAZQIOVEICIXEI-OQKWZONESA-L. The full InChI is InChI=1S/C21H18N4O5/c26-18(27)12-11-17(21(29)30)22-23-20(28)16-13-25(15-9-5-2-6-10-15)24-19(16)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,23,28)(H,26,27)(H,29,30)/p-2/b22-17+.
What are the key properties of (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate?
(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate has a molecular weight of 404.38 g/mol, XLogP of -0.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate is sourced from PubChem (CID 7859803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).