1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole

C14H14N4O2 — CID 103015566

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole
SMILESCn1cc(CCn2ccc3cccc([N+](=O)[O-])c32)cn1
InChIInChI=1S/C14H14N4O2/c1-16-10-11(9-15-16)5-7-17-8-6-12-3-2-4-13(14(12)17)18(19)20/h2-4,6,8-10H,5,7H2,1H3
InChIKeyPTQODVFLJXBRQR-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.53
Rot. Bonds4

About 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole

1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole (PubChem CID 103015566) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole
PubChem CID103015566
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole
SMILESCn1cc(CCn2ccc3cccc([N+](=O)[O-])c32)cn1
InChIInChI=1S/C14H14N4O2/c1-16-10-11(9-15-16)5-7-17-8-6-12-3-2-4-13(14(12)17)18(19)20/h2-4,6,8-10H,5,7H2,1H3
InChIKeyPTQODVFLJXBRQR-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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-[2-(1-methylpyrazol-4-yl)ethyl]indole-7-carbaldehyde
CID 103005409
[1-[2-(1-methylpyrazol-4-yl)ethyl]indol-7-yl]methanamine
CID 103005659
1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
CID 114936188
1-but-3-enyl-7-nitroindole
CID 114936238
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
1-[(5-methyl-3-pyridinyl)methyl]-7-nitroindole
CID 102879264
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-(3,3-diethoxypropyl)-7-nitroindole
CID 114936003
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
1-[3-(2-methoxyethoxy)propyl]-7-nitroindole
CID 103413364
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole (CID 103015566) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole is Cn1cc(CCn2ccc3cccc([N+](=O)[O-])c32)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole?
The InChIKey is PTQODVFLJXBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-16-10-11(9-15-16)5-7-17-8-6-12-3-2-4-13(14(12)17)18(19)20/h2-4,6,8-10H,5,7H2,1H3.
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole?
1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole has a molecular weight of 270.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole is sourced from PubChem (CID 103015566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).