[5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C18H21N5O4 — CID 74580952

IUPAC[5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(c2ccco2)NN1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H21N5O4/c24-18(16-12-15(19-20-16)17-2-1-11-27-17)22-9-7-21(8-10-22)13-3-5-14(6-4-13)23(25)26/h1-6,11,15-16,19-20H,7-10,12H2
InChIKeyNGVJVTHEOGYQAK-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.44
Rot. Bonds4

About [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 74580952) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID74580952
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name[5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(c2ccco2)NN1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H21N5O4/c24-18(16-12-15(19-20-16)17-2-1-11-27-17)22-9-7-21(8-10-22)13-3-5-14(6-4-13)23(25)26/h1-6,11,15-16,19-20H,7-10,12H2
InChIKeyNGVJVTHEOGYQAK-UHFFFAOYSA-N
XLogP1.44
TPSA103.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(furan-2-yl)pyrazolidine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 74659925
5-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4234003
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 2862465
[5-(furan-2-yl)pyrazolidin-3-yl]-(2-phenylmorpholin-4-yl)methanone
CID 78153988
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
[(1R,2R)-2-(furan-2-yl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 95588176
[(1R,2R)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 95588006
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41355631
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
(4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 7345959

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 74580952) is [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(C1CC(c2ccco2)NN1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is NGVJVTHEOGYQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-18(16-12-15(19-20-16)17-2-1-11-27-17)22-9-7-21(8-10-22)13-3-5-14(6-4-13)23(25)26/h1-6,11,15-16,19-20H,7-10,12H2.
What are the key properties of [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 371.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 74580952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).