3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole

C13H12BrN5O2 — CID 67261156

IUPAC3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole
SMILESCCn1ccc(Cn2nc(Br)c3c([N+](=O)[O-])cccc32)n1
InChIInChI=1S/C13H12BrN5O2/c1-2-17-7-6-9(15-17)8-18-10-4-3-5-11(19(20)21)12(10)13(14)16-18/h3-7H,2,8H2,1H3
InChIKeySIKCMRHWHYYKHR-UHFFFAOYSA-N
MW350.18 g/mol
LogP2.97
Rot. Bonds4

About 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole

3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole (PubChem CID 67261156) has the molecular formula C13H12BrN5O2 and a molecular weight of 350.18 g/mol. Its IUPAC name is 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole.

Molecular Properties

Compound Name3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole
PubChem CID67261156
Molecular FormulaC13H12BrN5O2
Molecular Weight350.18 g/mol
Exact Mass349.02
IUPAC Name3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole
SMILESCCn1ccc(Cn2nc(Br)c3c([N+](=O)[O-])cccc32)n1
InChIInChI=1S/C13H12BrN5O2/c1-2-17-7-6-9(15-17)8-18-10-4-3-5-11(19(20)21)12(10)13(14)16-18/h3-7H,2,8H2,1H3
InChIKeySIKCMRHWHYYKHR-UHFFFAOYSA-N
XLogP2.97
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-1-[(6-butyl-2-pyridinyl)methyl]-4-nitroindazole
CID 174692778
1-benzyl-3-bromo-4-nitroindazole
CID 67261440
ethyl 2-(3-bromo-4-nitroindazol-1-yl)acetate
CID 67261176
2-(3-bromo-4-nitroindazol-1-yl)acetohydrazide
CID 67259880
1-benzyl-3-iodo-4-nitroindazole
CID 67259890
1-ethyl-3-(2-nitrophenyl)pyrazole
CID 22493260
3-chloro-4-nitro-1-[[(2R)-oxiran-2-yl]methyl]indazole
CID 99868003
N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122
1-benzyl-3-cyclopropyl-4-nitroindazole
CID 67260039
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531252
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-(1-ethylpyrazol-3-yl)-2-nitrobenzenesulfonamide
CID 22209192

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole?
The IUPAC name of 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole (CID 67261156) is 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole.
What is the SMILES notation for 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole?
The canonical SMILES for 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole is CCn1ccc(Cn2nc(Br)c3c([N+](=O)[O-])cccc32)n1.
What is the InChIKey of 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole?
The InChIKey is SIKCMRHWHYYKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O2/c1-2-17-7-6-9(15-17)8-18-10-4-3-5-11(19(20)21)12(10)13(14)16-18/h3-7H,2,8H2,1H3.
What are the key properties of 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole?
3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole has a molecular weight of 350.18 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(1-ethylpyrazol-3-yl)methyl]-4-nitroindazole is sourced from PubChem (CID 67261156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).