3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole

C13H17N5O2 — CID 162715701

IUPAC3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole
SMILESC[C@@H]1CN(c2n[nH]c3cc([N+](=O)[O-])ccc23)C[C@H](C)N1
InChIInChI=1S/C13H17N5O2/c1-8-6-17(7-9(2)14-8)13-11-4-3-10(18(19)20)5-12(11)15-16-13/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)/t8-,9+
InChIKeyWHYMUWDMDCPMCX-DTORHVGOSA-N
MW275.31 g/mol
LogP1.66
Rot. Bonds2

About 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole

3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole (PubChem CID 162715701) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole.

Molecular Properties

Compound Name3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole
PubChem CID162715701
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole
SMILESC[C@@H]1CN(c2n[nH]c3cc([N+](=O)[O-])ccc23)C[C@H](C)N1
InChIInChI=1S/C13H17N5O2/c1-8-6-17(7-9(2)14-8)13-11-4-3-10(18(19)20)5-12(11)15-16-13/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)/t8-,9+
InChIKeyWHYMUWDMDCPMCX-DTORHVGOSA-N
XLogP1.66
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylpiperazin-1-yl)-5-nitro-1H-indazole
CID 10244398
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
5-nitro-3-piperazin-1-yl-1H-indazole
CID 71748554
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 126816100
3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
CID 81132745
N,N-dimethyl-4-(6-nitro-1H-indazol-3-yl)aniline
CID 10286156
3-(3-chloroprop-1-enyl)-6-nitro-1H-indazole
CID 169478390
ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile
CID 155582150
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 174586622

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole?
The IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole (CID 162715701) is 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole.
What is the SMILES notation for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole?
The canonical SMILES for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole is C[C@@H]1CN(c2n[nH]c3cc([N+](=O)[O-])ccc23)C[C@H](C)N1.
What is the InChIKey of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole?
The InChIKey is WHYMUWDMDCPMCX-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8-6-17(7-9(2)14-8)13-11-4-3-10(18(19)20)5-12(11)15-16-13/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)/t8-,9+.
What are the key properties of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole?
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole has a molecular weight of 275.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole is sourced from PubChem (CID 162715701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).