1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one

C18H21N5O5 — CID 5303375

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H21N5O5/c1-13(22-11-15(9-19-22)23(25)26)18(24)21-6-4-20(5-7-21)10-14-2-3-16-17(8-14)28-12-27-16/h2-3,8-9,11,13H,4-7,10,12H2,1H3
InChIKeyDTIHCFXULUEVIL-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.43
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 5303375) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID5303375
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H21N5O5/c1-13(22-11-15(9-19-22)23(25)26)18(24)21-6-4-20(5-7-21)10-14-2-3-16-17(8-14)28-12-27-16/h2-3,8-9,11,13H,4-7,10,12H2,1H3
InChIKeyDTIHCFXULUEVIL-UHFFFAOYSA-N
XLogP1.43
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.43
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

1-(1,3-benzodioxol-5-ylmethyl)-4-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)piperazine
CID 1009407
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 5299992
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24790109
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)ethanone
CID 1511608
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]piperazine
CID 24790151
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24793279
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine
CID 24817557
1-[3-[2-(3,4-Dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 24791324
1-(1,3-Benzodioxol-5-ylmethyl)-3-(1-ethylpyrazol-4-yl)urea
CID 45821352
3-(1,3-Benzodioxol-5-yl)-1-(3-pyrazol-1-ylpiperidin-1-yl)propan-1-one
CID 53553206
3-(1,3-Benzodioxol-5-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 56778875
2-(but-2-yn-1-yl)-7-((2S,5R)-4-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-2,4-dihydro-5H-pyrazolo[4,3-b]pyridin-5-one
CID 172637168

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (CID 5303375) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is DTIHCFXULUEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-13(22-11-15(9-19-22)23(25)26)18(24)21-6-4-20(5-7-21)10-14-2-3-16-17(8-14)28-12-27-16/h2-3,8-9,11,13H,4-7,10,12H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 387.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 5303375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).