N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide

C24H24N4O4 — CID 55773047

IUPACN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
SMILESO=C(NNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N4O4/c29-23(16-11-12-20-21(15-16)32-14-13-31-20)25-26-24(30)22-18-9-5-2-6-10-19(18)28(27-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14H2,(H,25,29)(H,26,30)
InChIKeyQFDKTTHMUOTHCU-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.99
Rot. Bonds3

About N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide (PubChem CID 55773047) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
PubChem CID55773047
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
SMILESO=C(NNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N4O4/c29-23(16-11-12-20-21(15-16)32-14-13-31-20)25-26-24(30)22-18-9-5-2-6-10-19(18)28(27-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14H2,(H,25,29)(H,26,30)
InChIKeyQFDKTTHMUOTHCU-UHFFFAOYSA-N
XLogP2.99
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46682483
N-(3,4-dihydro-2H-chromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55773416
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 39459342
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55486564
1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 51119740
N'-(2-fluorobenzoyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 17421166
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 24616339
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 17477566
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18271875

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide (CID 55773047) is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide is O=C(NNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide?
The InChIKey is QFDKTTHMUOTHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c29-23(16-11-12-20-21(15-16)32-14-13-31-20)25-26-24(30)22-18-9-5-2-6-10-19(18)28(27-22)17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13-14H2,(H,25,29)(H,26,30).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide has a molecular weight of 432.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide is sourced from PubChem (CID 55773047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).