N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C16H15N5O2 — CID 135739412

IUPACN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c(C)[nH]1
InChIInChI=1S/C16H15N5O2/c1-9-7-11(10(2)18-9)8-17-20-16(23)14-12-5-3-4-6-13(12)15(22)21-19-14/h3-8,18H,1-2H3,(H,20,23)(H,21,22)/b17-8+
InChIKeyGJQJMEUGQMAOPG-CAOOACKPSA-N
MW309.33 g/mol
LogP1.63
Rot. Bonds3

About N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 135739412) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID135739412
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC NameN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c(C)[nH]1
InChIInChI=1S/C16H15N5O2/c1-9-7-11(10(2)18-9)8-17-20-16(23)14-12-5-3-4-6-13(12)15(22)21-19-14/h3-8,18H,1-2H3,(H,20,23)(H,21,22)/b17-8+
InChIKeyGJQJMEUGQMAOPG-CAOOACKPSA-N
XLogP1.63
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992
N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 166222246
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785100
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912949
ethyl 2,4-dimethyl-5-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722600
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide
CID 135729378
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176921
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 135739412) is N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is Cc1cc(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c(C)[nH]1.
What is the InChIKey of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is GJQJMEUGQMAOPG-CAOOACKPSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-9-7-11(10(2)18-9)8-17-20-16(23)14-12-5-3-4-6-13(12)15(22)21-19-14/h3-8,18H,1-2H3,(H,20,23)(H,21,22)/b17-8+.
What are the key properties of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 135739412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).