1-(1-methylpyrazol-3-yl)-4-nitroindole

C12H10N4O2 — CID 90309174

IUPAC1-(1-methylpyrazol-3-yl)-4-nitroindole
SMILESCn1ccc(-n2ccc3c([N+](=O)[O-])cccc32)n1
InChIInChI=1S/C12H10N4O2/c1-14-7-6-12(13-14)15-8-5-9-10(15)3-2-4-11(9)16(17)18/h2-8H,1H3
InChIKeyIRJLHVFFEAWUFV-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.27
Rot. Bonds2

About 1-(1-methylpyrazol-3-yl)-4-nitroindole

1-(1-methylpyrazol-3-yl)-4-nitroindole (PubChem CID 90309174) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-4-nitroindole.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-4-nitroindole
PubChem CID90309174
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name1-(1-methylpyrazol-3-yl)-4-nitroindole
SMILESCn1ccc(-n2ccc3c([N+](=O)[O-])cccc32)n1
InChIInChI=1S/C12H10N4O2/c1-14-7-6-12(13-14)15-8-5-9-10(15)3-2-4-11(9)16(17)18/h2-8H,1H3
InChIKeyIRJLHVFFEAWUFV-UHFFFAOYSA-N
XLogP2.27
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.27
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

ethane;1-methyl-4-nitroindole
CID 143310904
1,2-dimethyl-4-nitroindazol-2-ium
CID 134938401
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926
1-(4-methylpentyl)-4-nitroindole
CID 116623453
4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole
CID 116623371
N-(1-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 16962879
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
N-(2-chloro-6-nitrophenyl)-1-methylpyrazol-3-amine
CID 79778291
1,4-dimethyl-5-nitroquinoxaline-2,3-dione
CID 177185302
4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
CID 116623428

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-4-nitroindole?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-4-nitroindole (CID 90309174) is 1-(1-methylpyrazol-3-yl)-4-nitroindole.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-4-nitroindole?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-4-nitroindole is Cn1ccc(-n2ccc3c([N+](=O)[O-])cccc32)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-4-nitroindole?
The InChIKey is IRJLHVFFEAWUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-14-7-6-12(13-14)15-8-5-9-10(15)3-2-4-11(9)16(17)18/h2-8H,1H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)-4-nitroindole?
1-(1-methylpyrazol-3-yl)-4-nitroindole has a molecular weight of 242.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-4-nitroindole is sourced from PubChem (CID 90309174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).