2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C24H27N5O — CID 39950031

IUPAC2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)N1CCCC1
InChIInChI=1S/C24H27N5O/c30-22(28-12-6-7-13-28)18-27-14-16-29(17-15-27)24-21-11-5-4-10-20(21)23(25-26-24)19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2
InChIKeyWDUHHIWVVCEULL-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.04
Rot. Bonds4

About 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 39950031) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID39950031
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)N1CCCC1
InChIInChI=1S/C24H27N5O/c30-22(28-12-6-7-13-28)18-27-14-16-29(17-15-27)24-21-11-5-4-10-20(21)23(25-26-24)19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2
InChIKeyWDUHHIWVVCEULL-UHFFFAOYSA-N
XLogP3.04
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 2952093
2-[4-(4-methylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31921028
2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 664563
(2-chlorophenyl)-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 6407348
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
N-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 123439855
N-phenyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 2951839
N-(3-methoxyphenyl)-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
CID 127036821
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
1-(4-methylpiperazin-1-yl)-4-phenylphthalazine;hydrochloride
CID 45261463
2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyridine-3-carboxamide
CID 78845354
2-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 17491715

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 39950031) is 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is WDUHHIWVVCEULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c30-22(28-12-6-7-13-28)18-27-14-16-29(17-15-27)24-21-11-5-4-10-20(21)23(25-26-24)19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2.
What are the key properties of 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 401.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 39950031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).