4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one

C22H28N4O3 — CID 17420770

IUPAC4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCN(C(=O)C3CC3)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H28N4O3/c1-2-3-6-11-26-21(28)18-8-5-4-7-17(18)19(23-26)22(29)25-14-12-24(13-15-25)20(27)16-9-10-16/h4-5,7-8,16H,2-3,6,9-15H2,1H3
InChIKeyNRDZJJGAIVYBMN-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.28
Rot. Bonds6

About 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one

4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one (PubChem CID 17420770) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
PubChem CID17420770
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCN(C(=O)C3CC3)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H28N4O3/c1-2-3-6-11-26-21(28)18-8-5-4-7-17(18)19(23-26)22(29)25-14-12-24(13-15-25)20(27)16-9-10-16/h4-5,7-8,16H,2-3,6,9-15H2,1H3
InChIKeyNRDZJJGAIVYBMN-UHFFFAOYSA-N
XLogP2.28
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
N'-[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55683318
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55716724
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46539232
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120656192
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
CID 119592753

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The IUPAC name of 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one (CID 17420770) is 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one.
What is the SMILES notation for 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The canonical SMILES for 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one is CCCCCn1nc(C(=O)N2CCN(C(=O)C3CC3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The InChIKey is NRDZJJGAIVYBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-3-6-11-26-21(28)18-8-5-4-7-17(18)19(23-26)22(29)25-14-12-24(13-15-25)20(27)16-9-10-16/h4-5,7-8,16H,2-3,6,9-15H2,1H3.
What are the key properties of 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one has a molecular weight of 396.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one is sourced from PubChem (CID 17420770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).