1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole

C14H14N4O2 — CID 114936188

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
SMILESCCn1cc(Cn2ccc3cccc([N+](=O)[O-])c32)cn1
InChIInChI=1S/C14H14N4O2/c1-2-17-10-11(8-15-17)9-16-7-6-12-4-3-5-13(14(12)16)18(19)20/h3-8,10H,2,9H2,1H3
InChIKeyZZMXYHMLDJJHTF-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.81
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole

1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole (PubChem CID 114936188) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
PubChem CID114936188
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
SMILESCCn1cc(Cn2ccc3cccc([N+](=O)[O-])c32)cn1
InChIInChI=1S/C14H14N4O2/c1-2-17-10-11(8-15-17)9-16-7-6-12-4-3-5-13(14(12)16)18(19)20/h3-8,10H,2,9H2,1H3
InChIKeyZZMXYHMLDJJHTF-UHFFFAOYSA-N
XLogP2.81
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.81
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

1-[(1-ethylpyrazol-4-yl)methyl]indole-7-carbaldehyde
CID 102910123
1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole
CID 103015566
1-[(5-methyl-3-pyridinyl)methyl]-7-nitroindole
CID 102879264
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 55240542
2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole
CID 75469975
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
5-[(7-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 114936216
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371
1-but-3-enyl-7-nitroindole
CID 114936238
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole (CID 114936188) is 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole is CCn1cc(Cn2ccc3cccc([N+](=O)[O-])c32)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole?
The InChIKey is ZZMXYHMLDJJHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-2-17-10-11(8-15-17)9-16-7-6-12-4-3-5-13(14(12)16)18(19)20/h3-8,10H,2,9H2,1H3.
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole?
1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole has a molecular weight of 270.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole is sourced from PubChem (CID 114936188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).