N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide

C16H13F3N4O5 — CID 17476187

IUPACN'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide
SMILESO=C(NNC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)C1=COCCO1
InChIInChI=1S/C16H13F3N4O5/c17-16(18,19)9-3-1-2-4-10(9)23-7-11(24)13(22-23)15(26)21-20-14(25)12-8-27-5-6-28-12/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,26)
InChIKeyVCSSEVJITORUGG-UHFFFAOYSA-N
MW398.30 g/mol
LogP1.25
Rot. Bonds3

About N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide

N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide (PubChem CID 17476187) has the molecular formula C16H13F3N4O5 and a molecular weight of 398.30 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide
PubChem CID17476187
Molecular FormulaC16H13F3N4O5
Molecular Weight398.30 g/mol
Exact Mass398.08
IUPAC NameN'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide
SMILESO=C(NNC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)C1=COCCO1
InChIInChI=1S/C16H13F3N4O5/c17-16(18,19)9-3-1-2-4-10(9)23-7-11(24)13(22-23)15(26)21-20-14(25)12-8-27-5-6-28-12/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,26)
InChIKeyVCSSEVJITORUGG-UHFFFAOYSA-N
XLogP1.25
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide (CID 17476187) is N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide is O=C(NNC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)C1=COCCO1.
What is the InChIKey of N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide?
The InChIKey is VCSSEVJITORUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O5/c17-16(18,19)9-3-1-2-4-10(9)23-7-11(24)13(22-23)15(26)21-20-14(25)12-8-27-5-6-28-12/h1-4,7-8,24H,5-6H2,(H,20,25)(H,21,26).
What are the key properties of N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide?
N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide has a molecular weight of 398.30 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide is sourced from PubChem (CID 17476187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).