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

C17H19N5O5 — CID 19293055

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19N5O5/c1-19-16(13(9-18-19)22(24)25)17(23)21-6-4-20(5-7-21)10-12-2-3-14-15(8-12)27-11-26-14/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyDKORULGGUQGPRC-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.01
Rot. Bonds4

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone (PubChem CID 19293055) 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-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
PubChem CID19293055
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-5-yl)methanone
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19N5O5/c1-19-16(13(9-18-19)22(24)25)17(23)21-6-4-20(5-7-21)10-12-2-3-14-15(8-12)27-11-26-14/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyDKORULGGUQGPRC-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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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 17088628
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 17408295
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389036

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone (CID 19293055) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone is Cn1ncc([N+](=O)[O-])c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is DKORULGGUQGPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-19-16(13(9-18-19)22(24)25)17(23)21-6-4-20(5-7-21)10-12-2-3-14-15(8-12)27-11-26-14/h2-3,8-9H,4-7,10-11H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-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-5-yl)methanone is sourced from PubChem (CID 19293055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).