N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide

C26H22N4O5 — CID 25487346

IUPACN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C26H22N4O5/c1-33-19-11-7-8-17(14-19)24-20(15-30(29-24)18-9-3-2-4-10-18)25(31)27-28-26(32)23-16-34-21-12-5-6-13-22(21)35-23/h2-15,23H,16H2,1H3,(H,27,31)(H,28,32)/t23-/m0/s1
InChIKeyPZBUGRALERWLMM-QHCPKHFHSA-N
MW470.49 g/mol
LogP3.15
Rot. Bonds5

About N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide

N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide (PubChem CID 25487346) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
PubChem CID25487346
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC NameN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C26H22N4O5/c1-33-19-11-7-8-17(14-19)24-20(15-30(29-24)18-9-3-2-4-10-18)25(31)27-28-26(32)23-16-34-21-12-5-6-13-22(21)35-23/h2-15,23H,16H2,1H3,(H,27,31)(H,28,32)/t23-/m0/s1
InChIKeyPZBUGRALERWLMM-QHCPKHFHSA-N
XLogP3.15
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 55369983
N'-(2,4-dimethoxybenzoyl)-1,3-diphenylpyrazole-4-carbohydrazide
CID 24512976
N'-(3,4-dihydro-2H-chromene-3-carbonyl)-1,3-diphenylpyrazole-4-carbohydrazide
CID 24512674
N-(3-hydroxypropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78795829
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide
CID 24559581
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
3-(3-methoxyphenyl)-N-pentan-2-yl-1-phenylpyrazole-4-carboxamide
CID 42988857
3-(3-methoxyphenyl)-N-(1-methylpyrazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 31845892
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46664061
3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 29206299
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 55313900

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide?
The IUPAC name of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide (CID 25487346) is N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide?
The canonical SMILES for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1.
What is the InChIKey of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide?
The InChIKey is PZBUGRALERWLMM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-33-19-11-7-8-17(14-19)24-20(15-30(29-24)18-9-3-2-4-10-18)25(31)27-28-26(32)23-16-34-21-12-5-6-13-22(21)35-23/h2-15,23H,16H2,1H3,(H,27,31)(H,28,32)/t23-/m0/s1.
What are the key properties of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide?
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide has a molecular weight of 470.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbohydrazide is sourced from PubChem (CID 25487346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).