1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole

C13H12N4O2 — CID 116620956

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
SMILESCn1cc(Cn2ccc3ccc([N+](=O)[O-])cc32)cn1
InChIInChI=1S/C13H12N4O2/c1-15-8-10(7-14-15)9-16-5-4-11-2-3-12(17(18)19)6-13(11)16/h2-8H,9H2,1H3
InChIKeyUTXYXTGPWFQRPH-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.33
Rot. Bonds3

About 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole

1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole (PubChem CID 116620956) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
PubChem CID116620956
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
SMILESCn1cc(Cn2ccc3ccc([N+](=O)[O-])cc32)cn1
InChIInChI=1S/C13H12N4O2/c1-15-8-10(7-14-15)9-16-5-4-11-2-3-12(17(18)19)6-13(11)16/h2-8H,9H2,1H3
InChIKeyUTXYXTGPWFQRPH-UHFFFAOYSA-N
XLogP2.33
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
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-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole (CID 116620956) is 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole is Cn1cc(Cn2ccc3ccc([N+](=O)[O-])cc32)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole?
The InChIKey is UTXYXTGPWFQRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-15-8-10(7-14-15)9-16-5-4-11-2-3-12(17(18)19)6-13(11)16/h2-8H,9H2,1H3.
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole?
1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole has a molecular weight of 256.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole is sourced from PubChem (CID 116620956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).