1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole

C13H16N4O2 — CID 168988389

IUPAC1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole
SMILESC[C@H]1CCN(c2c([N+](=O)[O-])ccc3c2cnn3C)C1
InChIInChI=1S/C13H16N4O2/c1-9-5-6-16(8-9)13-10-7-14-15(2)11(10)3-4-12(13)17(18)19/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyKFISEVUILZLWOU-VIFPVBQESA-N
MW260.30 g/mol
LogP2.33
Rot. Bonds2

About 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole

1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole (PubChem CID 168988389) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole.

Molecular Properties

Compound Name1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole
PubChem CID168988389
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole
SMILESC[C@H]1CCN(c2c([N+](=O)[O-])ccc3c2cnn3C)C1
InChIInChI=1S/C13H16N4O2/c1-9-5-6-16(8-9)13-10-7-14-15(2)11(10)3-4-12(13)17(18)19/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyKFISEVUILZLWOU-VIFPVBQESA-N
XLogP2.33
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole?
The IUPAC name of 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole (CID 168988389) is 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole.
What is the SMILES notation for 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole?
The canonical SMILES for 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole is C[C@H]1CCN(c2c([N+](=O)[O-])ccc3c2cnn3C)C1.
What is the InChIKey of 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole?
The InChIKey is KFISEVUILZLWOU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-5-6-16(8-9)13-10-7-14-15(2)11(10)3-4-12(13)17(18)19/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole?
1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole has a molecular weight of 260.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole is sourced from PubChem (CID 168988389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).