4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide

C19H22N4O2 — CID 7912956

IUPAC4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
SMILESCCCCCC1=CCC/C1=N/NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H22N4O2/c1-2-3-4-8-13-9-7-12-16(13)20-23-19(25)17-14-10-5-6-11-15(14)18(24)22-21-17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,22,24)(H,23,25)/b20-16-
InChIKeyQXHINJKAWKTJSM-SILNSSARSA-N
MW338.41 g/mol
LogP3.31
Rot. Bonds6

About 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide

4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide (PubChem CID 7912956) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
PubChem CID7912956
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
SMILESCCCCCC1=CCC/C1=N/NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H22N4O2/c1-2-3-4-8-13-9-7-12-16(13)20-23-19(25)17-14-10-5-6-11-15(14)18(24)22-21-17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,22,24)(H,23,25)/b20-16-
InChIKeyQXHINJKAWKTJSM-SILNSSARSA-N
XLogP3.31
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177023
N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide
CID 9177041
N-(3-butyl-1,2-oxazol-5-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 71924926
2-(4-fluorophenyl)-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]acetamide
CID 7429148
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176903
N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177063
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039
N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60517201
N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 166219668
4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
CID 3928959
N-(1H-imidazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 60968085

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide (CID 7912956) is 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide is CCCCCC1=CCC/C1=N/NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide?
The InChIKey is QXHINJKAWKTJSM-SILNSSARSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-2-3-4-8-13-9-7-12-16(13)20-23-19(25)17-14-10-5-6-11-15(14)18(24)22-21-17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,22,24)(H,23,25)/b20-16-.
What are the key properties of 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide?
4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 7912956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).