5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine

C11H12BrN5O2 — CID 133423602

IUPAC5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine
SMILESCc1cc(NCCn2cc([N+](=O)[O-])cn2)ncc1Br
InChIInChI=1S/C11H12BrN5O2/c1-8-4-11(14-6-10(8)12)13-2-3-16-7-9(5-15-16)17(18)19/h4-7H,2-3H2,1H3,(H,13,14)
InChIKeyNAVUHUSOULMMES-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.37
Rot. Bonds5

About 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine

5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine (PubChem CID 133423602) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine
PubChem CID133423602
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine
SMILESCc1cc(NCCn2cc([N+](=O)[O-])cn2)ncc1Br
InChIInChI=1S/C11H12BrN5O2/c1-8-4-11(14-6-10(8)12)13-2-3-16-7-9(5-15-16)17(18)19/h4-7H,2-3H2,1H3,(H,13,14)
InChIKeyNAVUHUSOULMMES-UHFFFAOYSA-N
XLogP2.37
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
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CID 133403567
5-bromo-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-2-amine
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2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 162520181
N'-(5-bromo-4-methyl-2-pyridinyl)butane-1,4-diamine
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1-butyl-4-nitropyrazole
CID 50999673
N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
5-bromo-4-methyl-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 113340018
5-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-3-nitropyridin-2-amine
CID 103768236
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
5-bromo-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
CID 115773970
2-(4-chloropyrazol-1-yl)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281860

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine?
The IUPAC name of 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine (CID 133423602) is 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine is Cc1cc(NCCn2cc([N+](=O)[O-])cn2)ncc1Br.
What is the InChIKey of 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine?
The InChIKey is NAVUHUSOULMMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c1-8-4-11(14-6-10(8)12)13-2-3-16-7-9(5-15-16)17(18)19/h4-7H,2-3H2,1H3,(H,13,14).
What are the key properties of 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine?
5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine has a molecular weight of 326.15 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 133423602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).