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

C21H18N4O5 — CID 7859804

IUPAC(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid
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)/b22-17+
InChIKeyXAZQIOVEICIXEI-OQKWZONESA-N
MW406.40 g/mol
LogP2.57
Rot. Bonds8

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

(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid (PubChem CID 7859804) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid.

Molecular Properties

Compound Name(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid
PubChem CID7859804
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid
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)/b22-17+
InChIKeyXAZQIOVEICIXEI-OQKWZONESA-N
XLogP2.57
TPSA133.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.57
H-Bond Donors ≤ 53
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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Related Compounds

(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate
CID 7859803
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
2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
CID 69067763
1,3-diphenyl-N'-propylsulfonylpyrazole-4-carbohydrazide
CID 2431760
N-(2,5-dimethylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281305
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]pentanedioic acid?
The IUPAC name of (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid (CID 7859804) is (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid.
What is the SMILES notation for (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid?
The canonical SMILES for (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid 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]pentanedioic acid?
The InChIKey is XAZQIOVEICIXEI-OQKWZONESA-N. 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)/b22-17+.
What are the key properties of (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid?
(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid has a molecular weight of 406.40 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioic acid is sourced from PubChem (CID 7859804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).