3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole

C21H20N4O2 — CID 138757136

IUPAC3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole
SMILESCc1n[nH]c(C)c1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H20N4O2/c1-13-19(14(2)24-23-13)17(12-25(26)27)20-16-10-6-7-11-18(16)22-21(20)15-8-4-3-5-9-15/h3-11,17,22H,12H2,1-2H3,(H,23,24)
InChIKeyOEMNXQMTOBMMEA-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.58
Rot. Bonds5

About 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole

3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole (PubChem CID 138757136) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole
PubChem CID138757136
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole
SMILESCc1n[nH]c(C)c1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H20N4O2/c1-13-19(14(2)24-23-13)17(12-25(26)27)20-16-10-6-7-11-18(16)22-21(20)15-8-4-3-5-9-15/h3-11,17,22H,12H2,1-2H3,(H,23,24)
InChIKeyOEMNXQMTOBMMEA-UHFFFAOYSA-N
XLogP4.58
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole?
The IUPAC name of 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole (CID 138757136) is 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole.
What is the SMILES notation for 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole?
The canonical SMILES for 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole is Cc1n[nH]c(C)c1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole?
The InChIKey is OEMNXQMTOBMMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-19(14(2)24-23-13)17(12-25(26)27)20-16-10-6-7-11-18(16)22-21(20)15-8-4-3-5-9-15/h3-11,17,22H,12H2,1-2H3,(H,23,24).
What are the key properties of 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole?
3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole has a molecular weight of 360.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitroethyl]-2-phenyl-1H-indole is sourced from PubChem (CID 138757136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).