1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole

C13H17N5O4S — CID 35956497

IUPAC1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
SMILESCS(=O)(=O)N1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C13H17N5O4S/c1-23(21,22)16-6-4-15(5-7-16)10-17-13-3-2-12(18(19)20)8-11(13)9-14-17/h2-3,8-9H,4-7,10H2,1H3
InChIKeyBJZYCMNNNONLIA-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.48
Rot. Bonds4

About 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole

1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole (PubChem CID 35956497) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole.

Molecular Properties

Compound Name1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
PubChem CID35956497
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
SMILESCS(=O)(=O)N1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C13H17N5O4S/c1-23(21,22)16-6-4-15(5-7-16)10-17-13-3-2-12(18(19)20)8-11(13)9-14-17/h2-3,8-9H,4-7,10H2,1H3
InChIKeyBJZYCMNNNONLIA-UHFFFAOYSA-N
XLogP0.48
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 46665054
N-[[1-[(5-nitroindazol-1-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044490
1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole
CID 29427799
ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
CID 29427718
2-methoxy-N-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060658
(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
CID 32794355
1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine
CID 58377284
1-[(2R)-2-methoxypropyl]-5-nitroindazole
CID 141387350
(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 35976837
2-amino-2-methyl-3-(5-nitroindazol-1-yl)propanenitrile
CID 69339825
2-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060708
1-(1-ethylpiperidin-4-yl)-5-nitroindazole
CID 68610601

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole?
The IUPAC name of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole (CID 35956497) is 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole.
What is the SMILES notation for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole?
The canonical SMILES for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole is CS(=O)(=O)N1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole?
The InChIKey is BJZYCMNNNONLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-23(21,22)16-6-4-15(5-7-16)10-17-13-3-2-12(18(19)20)8-11(13)9-14-17/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole?
1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole has a molecular weight of 339.38 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole is sourced from PubChem (CID 35956497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).