3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline

C12H13BrN4O2 — CID 106758020

IUPAC3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccnn1C
InChIInChI=1S/C12H13BrN4O2/c1-8(11-5-6-14-16(11)2)15-9-3-4-12(17(18)19)10(13)7-9/h3-8,15H,1-2H3
InChIKeyPHAJDGGHMHKCHP-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.26
Rot. Bonds4

About 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline

3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline (PubChem CID 106758020) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
PubChem CID106758020
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccnn1C
InChIInChI=1S/C12H13BrN4O2/c1-8(11-5-6-14-16(11)2)15-9-3-4-12(17(18)19)10(13)7-9/h3-8,15H,1-2H3
InChIKeyPHAJDGGHMHKCHP-UHFFFAOYSA-N
XLogP3.26
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.26
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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Related Compounds

4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757183
4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757744
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
CID 104653215
4-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756876
3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline
CID 82865241
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106757712
4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756900
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756777
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline (CID 106758020) is 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccnn1C.
What is the InChIKey of 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The InChIKey is PHAJDGGHMHKCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-8(11-5-6-14-16(11)2)15-9-3-4-12(17(18)19)10(13)7-9/h3-8,15H,1-2H3.
What are the key properties of 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline has a molecular weight of 325.17 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 106758020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).