5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole

C17H23N5O3 — CID 171680716

IUPAC5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole
SMILESO=[N+]([O-])c1ccc2n[nH]c(CN3CCN(C[C@@H]4CCCO4)CC3)c2c1
InChIInChI=1S/C17H23N5O3/c23-22(24)13-3-4-16-15(10-13)17(19-18-16)12-21-7-5-20(6-8-21)11-14-2-1-9-25-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,18,19)/t14-/m0/s1
InChIKeySBCWGRVFEXBFAN-AWEZNQCLSA-N
MW345.40 g/mol
LogP1.77
Rot. Bonds5

About 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole

5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole (PubChem CID 171680716) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole.

Molecular Properties

Compound Name5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole
PubChem CID171680716
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole
SMILESO=[N+]([O-])c1ccc2n[nH]c(CN3CCN(C[C@@H]4CCCO4)CC3)c2c1
InChIInChI=1S/C17H23N5O3/c23-22(24)13-3-4-16-15(10-13)17(19-18-16)12-21-7-5-20(6-8-21)11-14-2-1-9-25-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,18,19)/t14-/m0/s1
InChIKeySBCWGRVFEXBFAN-AWEZNQCLSA-N
XLogP1.77
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
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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Related Compounds

(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 121333742
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 134117879
(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055
6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one
CID 21327512
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 96519854
2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline
CID 11994271
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole
CID 67456210
1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 75420340
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2082264

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole?
The IUPAC name of 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole (CID 171680716) is 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole.
What is the SMILES notation for 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole?
The canonical SMILES for 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole is O=[N+]([O-])c1ccc2n[nH]c(CN3CCN(C[C@@H]4CCCO4)CC3)c2c1.
What is the InChIKey of 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole?
The InChIKey is SBCWGRVFEXBFAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O3/c23-22(24)13-3-4-16-15(10-13)17(19-18-16)12-21-7-5-20(6-8-21)11-14-2-1-9-25-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,18,19)/t14-/m0/s1.
What are the key properties of 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole?
5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole has a molecular weight of 345.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole is sourced from PubChem (CID 171680716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).