1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole

C17H24N4O2 — CID 67976724

IUPAC1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole
SMILESCC(C)(C)N1CCCC(Cn2ncc3c([N+](=O)[O-])cccc32)C1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)19-9-5-6-13(11-19)12-20-15-7-4-8-16(21(22)23)14(15)10-18-20/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3
InChIKeyQVBSHTXIWMYEBO-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.45
Rot. Bonds3

About 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole

1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole (PubChem CID 67976724) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole.

Molecular Properties

Compound Name1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole
PubChem CID67976724
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole
SMILESCC(C)(C)N1CCCC(Cn2ncc3c([N+](=O)[O-])cccc32)C1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)19-9-5-6-13(11-19)12-20-15-7-4-8-16(21(22)23)14(15)10-18-20/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3
InChIKeyQVBSHTXIWMYEBO-UHFFFAOYSA-N
XLogP3.45
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.45
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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Related Compounds

4-nitro-1-prop-2-ynylindazole
CID 163617176
tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
CID 168826973
4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68853472
1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
CID 139947434
(3R)-1-tert-butyl-3-[(4,5-dimethylimidazol-1-yl)methyl]piperidine
CID 59880662
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine
CID 122138472
4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741815
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline
CID 100759678
N-cyclohexyl-4-(4-nitroindazol-1-yl)pyrimidin-2-amine
CID 143687407
1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole
CID 159686175
2-[1-(2-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 63077968

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole?
The IUPAC name of 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole (CID 67976724) is 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole.
What is the SMILES notation for 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole?
The canonical SMILES for 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole is CC(C)(C)N1CCCC(Cn2ncc3c([N+](=O)[O-])cccc32)C1.
What is the InChIKey of 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole?
The InChIKey is QVBSHTXIWMYEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)19-9-5-6-13(11-19)12-20-15-7-4-8-16(21(22)23)14(15)10-18-20/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3.
What are the key properties of 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole?
1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole has a molecular weight of 316.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole is sourced from PubChem (CID 67976724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).