4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole

C17H23N3O3 — CID 69430739

IUPAC4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole
SMILESCc1c(O[C@H]2CCC[C@H](C(C)(C)[N+](=O)[O-])C2)ccc2[nH]ncc12
InChIInChI=1S/C17H23N3O3/c1-11-14-10-18-19-15(14)7-8-16(11)23-13-6-4-5-12(9-13)17(2,3)20(21)22/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyWYWIUUGDKOWTOW-STQMWFEESA-N
MW317.39 g/mol
LogP3.86
Rot. Bonds4

About 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole

4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole (PubChem CID 69430739) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole.

Molecular Properties

Compound Name4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole
PubChem CID69430739
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole
SMILESCc1c(O[C@H]2CCC[C@H](C(C)(C)[N+](=O)[O-])C2)ccc2[nH]ncc12
InChIInChI=1S/C17H23N3O3/c1-11-14-10-18-19-15(14)7-8-16(11)23-13-6-4-5-12(9-13)17(2,3)20(21)22/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyWYWIUUGDKOWTOW-STQMWFEESA-N
XLogP3.86
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole?
The IUPAC name of 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole (CID 69430739) is 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole.
What is the SMILES notation for 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole?
The canonical SMILES for 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole is Cc1c(O[C@H]2CCC[C@H](C(C)(C)[N+](=O)[O-])C2)ccc2[nH]ncc12.
What is the InChIKey of 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole?
The InChIKey is WYWIUUGDKOWTOW-STQMWFEESA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-14-10-18-19-15(14)7-8-16(11)23-13-6-4-5-12(9-13)17(2,3)20(21)22/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole?
4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole has a molecular weight of 317.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole is sourced from PubChem (CID 69430739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).