[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone

C17H19N5O5 — CID 1009407

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C17H19N5O5/c1-19-10-13(22(24)25)16(18-19)17(23)21-6-4-20(5-7-21)9-12-2-3-14-15(8-12)27-11-26-14/h2-3,8,10H,4-7,9,11H2,1H3
InChIKeyFNGDMBMUZIZSRR-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.01
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (PubChem CID 1009407) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
PubChem CID1009407
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C17H19N5O5/c1-19-10-13(22(24)25)16(18-19)17(23)21-6-4-20(5-7-21)9-12-2-3-14-15(8-12)27-11-26-14/h2-3,8,10H,4-7,9,11H2,1H3
InChIKeyFNGDMBMUZIZSRR-UHFFFAOYSA-N
XLogP1.01
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (CID 1009407) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is Cn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is FNGDMBMUZIZSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-19-10-13(22(24)25)16(18-19)17(23)21-6-4-20(5-7-21)9-12-2-3-14-15(8-12)27-11-26-14/h2-3,8,10H,4-7,9,11H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 373.37 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 1009407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).