N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

C23H21N5O4 — CID 26875991

IUPACN'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)/C=C/c2ccc(OCC#N)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O4/c1-2-14-28-23(31)19-6-4-3-5-18(19)21(27-28)22(30)26-25-20(29)12-9-16-7-10-17(11-8-16)32-15-13-24/h3-12H,2,14-15H2,1H3,(H,25,29)(H,26,30)/b12-9+
InChIKeyJIJQJUABIVZLHW-FMIVXFBMSA-N
MW431.45 g/mol
LogP2.18
Rot. Bonds7

About N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (PubChem CID 26875991) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
PubChem CID26875991
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)/C=C/c2ccc(OCC#N)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O4/c1-2-14-28-23(31)19-6-4-3-5-18(19)21(27-28)22(30)26-25-20(29)12-9-16-7-10-17(11-8-16)32-15-13-24/h3-12H,2,14-15H2,1H3,(H,25,29)(H,26,30)/b12-9+
InChIKeyJIJQJUABIVZLHW-FMIVXFBMSA-N
XLogP2.18
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26876179
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
4-oxo-N'-[2-(2-oxopyrrolidin-1-yl)acetyl]-3-propylphthalazine-1-carbohydrazide
CID 9327076
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
N'-(2-benzylbenzoyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55341225
N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55343881

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (CID 26875991) is N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is CCCn1nc(C(=O)NNC(=O)/C=C/c2ccc(OCC#N)cc2)c2ccccc2c1=O.
What is the InChIKey of N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The InChIKey is JIJQJUABIVZLHW-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-2-14-28-23(31)19-6-4-3-5-18(19)21(27-28)22(30)26-25-20(29)12-9-16-7-10-17(11-8-16)32-15-13-24/h3-12H,2,14-15H2,1H3,(H,25,29)(H,26,30)/b12-9+.
What are the key properties of N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide has a molecular weight of 431.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is sourced from PubChem (CID 26875991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).