[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone

C15H20FN5O3 — CID 74707352

IUPAC[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone
SMILESO=C(C1NNCC1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C15H20FN5O3/c16-12-3-1-11(2-4-12)10-19-5-7-20(8-6-19)15(22)14-13(21(23)24)9-17-18-14/h1-4,13-14,17-18H,5-10H2
InChIKeyHSMCRVXPRDHKTN-UHFFFAOYSA-N
MW337.36 g/mol
LogP-0.41
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone (PubChem CID 74707352) has the molecular formula C15H20FN5O3 and a molecular weight of 337.36 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone
PubChem CID74707352
Molecular FormulaC15H20FN5O3
Molecular Weight337.36 g/mol
Exact Mass337.16
IUPAC Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone
SMILESO=C(C1NNCC1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C15H20FN5O3/c16-12-3-1-11(2-4-12)10-19-5-7-20(8-6-19)15(22)14-13(21(23)24)9-17-18-14/h1-4,13-14,17-18H,5-10H2
InChIKeyHSMCRVXPRDHKTN-UHFFFAOYSA-N
XLogP-0.41
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone (CID 74707352) is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone is O=C(C1NNCC1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone?
The InChIKey is HSMCRVXPRDHKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O3/c16-12-3-1-11(2-4-12)10-19-5-7-20(8-6-19)15(22)14-13(21(23)24)9-17-18-14/h1-4,13-14,17-18H,5-10H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone?
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone has a molecular weight of 337.36 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-nitropyrazolidin-3-yl)methanone is sourced from PubChem (CID 74707352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).