4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide

C24H25F3N4O4 — CID 26006941

IUPAC4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)C[C@](O)(c2ccccc2)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C24H25F3N4O4/c1-2-3-9-14-31-22(34)18-13-8-7-12-17(18)20(30-31)21(33)29-28-19(32)15-23(35,24(25,26)27)16-10-5-4-6-11-16/h4-8,10-13,35H,2-3,9,14-15H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyNDHCRTGILDHTJW-QHCPKHFHSA-N
MW490.48 g/mol
LogP3.19
Rot. Bonds8

About 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide

4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide (PubChem CID 26006941) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide
PubChem CID26006941
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)C[C@](O)(c2ccccc2)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C24H25F3N4O4/c1-2-3-9-14-31-22(34)18-13-8-7-12-17(18)20(30-31)21(33)29-28-19(32)15-23(35,24(25,26)27)16-10-5-4-6-11-16/h4-8,10-13,35H,2-3,9,14-15H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyNDHCRTGILDHTJW-QHCPKHFHSA-N
XLogP3.19
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
4-oxo-3-pentyl-N'-(3-pyridin-2-ylpropanoyl)phthalazine-1-carbohydrazide
CID 60599880
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N'-[3-(furan-2-yl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24586065
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788932
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119639719
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide?
The IUPAC name of 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide (CID 26006941) is 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide.
What is the SMILES notation for 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide?
The canonical SMILES for 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)C[C@](O)(c2ccccc2)C(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide?
The InChIKey is NDHCRTGILDHTJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-2-3-9-14-31-22(34)18-13-8-7-12-17(18)20(30-31)21(33)29-28-19(32)15-23(35,24(25,26)27)16-10-5-4-6-11-16/h4-8,10-13,35H,2-3,9,14-15H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1.
What are the key properties of 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide?
4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide has a molecular weight of 490.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide is sourced from PubChem (CID 26006941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).