3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide

C19H16F4N4O2 — CID 2094928

IUPAC3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide
SMILESCC(C)Cn1nc(C(=O)NNc2c(F)c(F)cc(F)c2F)c2ccccc2c1=O
InChIInChI=1S/C19H16F4N4O2/c1-9(2)8-27-19(29)11-6-4-3-5-10(11)16(26-27)18(28)25-24-17-14(22)12(20)7-13(21)15(17)23/h3-7,9,24H,8H2,1-2H3,(H,25,28)
InChIKeyHAUCZDZVSHMQLL-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.37
Rot. Bonds5

About 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide

3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide (PubChem CID 2094928) has the molecular formula C19H16F4N4O2 and a molecular weight of 408.36 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide
PubChem CID2094928
Molecular FormulaC19H16F4N4O2
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide
SMILESCC(C)Cn1nc(C(=O)NNc2c(F)c(F)cc(F)c2F)c2ccccc2c1=O
InChIInChI=1S/C19H16F4N4O2/c1-9(2)8-27-19(29)11-6-4-3-5-10(11)16(26-27)18(28)25-24-17-14(22)12(20)7-13(21)15(17)23/h3-7,9,24H,8H2,1-2H3,(H,25,28)
InChIKeyHAUCZDZVSHMQLL-UHFFFAOYSA-N
XLogP3.37
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
N'-(5-chloro-2-hydroxybenzoyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 55468035
N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 9470547
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
N'-(1-methylindole-3-carbonyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 55408908
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
N-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815704
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide (CID 2094928) is 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide is CC(C)Cn1nc(C(=O)NNc2c(F)c(F)cc(F)c2F)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide?
The InChIKey is HAUCZDZVSHMQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2/c1-9(2)8-27-19(29)11-6-4-3-5-10(11)16(26-27)18(28)25-24-17-14(22)12(20)7-13(21)15(17)23/h3-7,9,24H,8H2,1-2H3,(H,25,28).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide?
3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide has a molecular weight of 408.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide is sourced from PubChem (CID 2094928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).