3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine

C12H14BrN5O2 — CID 103877986

IUPAC3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
SMILESCc1nn(C)c(C)c1CNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN5O2/c1-7-9(8(2)17(3)16-7)4-15-12-10(13)5-14-6-11(12)18(19)20/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyTUMDFUMDXXEXQJ-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.71
Rot. Bonds4

About 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine

3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine (PubChem CID 103877986) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
PubChem CID103877986
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC Name3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
SMILESCc1nn(C)c(C)c1CNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN5O2/c1-7-9(8(2)17(3)16-7)4-15-12-10(13)5-14-6-11(12)18(19)20/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyTUMDFUMDXXEXQJ-UHFFFAOYSA-N
XLogP2.71
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.71
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-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine
CID 114128057
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78990691
3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine
CID 113343653
N-[(4-bromo-3-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768838
2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43725070
3-bromo-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 113428793
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
CID 103877894
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 54863746
N-[(4-bromo-2-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 114385543
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine?
The IUPAC name of 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine (CID 103877986) is 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine?
The canonical SMILES for 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine is Cc1nn(C)c(C)c1CNc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine?
The InChIKey is TUMDFUMDXXEXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-7-9(8(2)17(3)16-7)4-15-12-10(13)5-14-6-11(12)18(19)20/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine?
3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine has a molecular weight of 340.18 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 103877986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).