4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline

C12H13BrN4O2 — CID 78918460

IUPAC4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
SMILESCn1cc(CCNc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13BrN4O2/c1-16-8-9(7-15-16)4-5-14-11-3-2-10(13)6-12(11)17(18)19/h2-3,6-8,14H,4-5H2,1H3
InChIKeySACDMDCDFJSMLU-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.75
Rot. Bonds5

About 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline

4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline (PubChem CID 78918460) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
PubChem CID78918460
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
SMILESCn1cc(CCNc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13BrN4O2/c1-16-8-9(7-15-16)4-5-14-11-3-2-10(13)6-12(11)17(18)19/h2-3,6-8,14H,4-5H2,1H3
InChIKeySACDMDCDFJSMLU-UHFFFAOYSA-N
XLogP2.75
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline (CID 78918460) is 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline is Cn1cc(CCNc2ccc(Br)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline?
The InChIKey is SACDMDCDFJSMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-16-8-9(7-15-16)4-5-14-11-3-2-10(13)6-12(11)17(18)19/h2-3,6-8,14H,4-5H2,1H3.
What are the key properties of 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline?
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline has a molecular weight of 325.17 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 78918460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).