[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone

C25H28N4O4 — CID 75355053

IUPAC[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(c2ccccc2)NN1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H28N4O4/c30-24(19-13-18(19)17-6-7-22-23(12-17)33-15-32-22)28-8-10-29(11-9-28)25(31)21-14-20(26-27-21)16-4-2-1-3-5-16/h1-7,12,18-21,26-27H,8-11,13-15H2
InChIKeyNNDBKUKTDCYSPS-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.80
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone

[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 75355053) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone
PubChem CID75355053
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(c2ccccc2)NN1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H28N4O4/c30-24(19-13-18(19)17-6-7-22-23(12-17)33-15-32-22)28-8-10-29(11-9-28)25(31)21-14-20(26-27-21)16-4-2-1-3-5-16/h1-7,12,18-21,26-27H,8-11,13-15H2
InChIKeyNNDBKUKTDCYSPS-UHFFFAOYSA-N
XLogP1.80
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 134064271
1-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone
CID 52987096
azetidin-1-yl-(5-phenylpyrazolidin-3-yl)methanone
CID 52973016
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]methanone
CID 164556783
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
CID 119403427
1,3-benzodioxol-5-yl-[4-(5-phenylpyrazolidin-3-yl)piperazin-1-yl]methanone
CID 75950258
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(4-methyl-2,3-dihydrothiadiazole-5-carbonyl)piperazin-1-yl]methanone
CID 164556713
1-[3-[4-[(1R)-2-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 138391555
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129467345
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylpyrazolidine-3-carboxamide
CID 52975622

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone (CID 75355053) is [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone is O=C(C1CC(c2ccccc2)NN1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is NNDBKUKTDCYSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-24(19-13-18(19)17-6-7-22-23(12-17)33-15-32-22)28-8-10-29(11-9-28)25(31)21-14-20(26-27-21)16-4-2-1-3-5-16/h1-7,12,18-21,26-27H,8-11,13-15H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone?
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 448.52 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 75355053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).