N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

C20H19FN4O3S — CID 27551825

IUPACN'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)CSc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H19FN4O3S/c1-2-11-25-20(28)16-6-4-3-5-15(16)18(24-25)19(27)23-22-17(26)12-29-14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyLTHQQZYQGRENEE-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.50
Rot. Bonds6

About N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (PubChem CID 27551825) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
PubChem CID27551825
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC NameN'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)CSc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H19FN4O3S/c1-2-11-25-20(28)16-6-4-3-5-15(16)18(24-25)19(27)23-22-17(26)12-29-14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyLTHQQZYQGRENEE-UHFFFAOYSA-N
XLogP2.50
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.50
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

3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide
CID 25435249
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
1-benzyl-3-[2-oxo-2-[2-(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinyl]ethyl]urea
CID 27552401
N'-(2,6-difluorophenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 29425395
N'-(1-benzofuran-2-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 8839224
4-oxo-N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-propylphthalazine-1-carbohydrazide
CID 9327071
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
4-ethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)thiadiazole-5-carbohydrazide
CID 46638081
N'-(2-benzylbenzoyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55341225

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (CID 27551825) is N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is CCCn1nc(C(=O)NNC(=O)CSc2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The InChIKey is LTHQQZYQGRENEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-2-11-25-20(28)16-6-4-3-5-15(16)18(24-25)19(27)23-22-17(26)12-29-14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide has a molecular weight of 414.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is sourced from PubChem (CID 27551825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).