5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine

C12H14BrN5O2 — CID 71969227

IUPAC5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine
SMILESCn1cc(CCCNc2ncc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H14BrN5O2/c1-17-8-9(6-16-17)3-2-4-14-12-11(18(19)20)5-10(13)7-15-12/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyNBXABPXHKDUKNT-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.53
Rot. Bonds6

About 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine

5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine (PubChem CID 71969227) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine
PubChem CID71969227
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC Name5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine
SMILESCn1cc(CCCNc2ncc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H14BrN5O2/c1-17-8-9(6-16-17)3-2-4-14-12-11(18(19)20)5-10(13)7-15-12/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyNBXABPXHKDUKNT-UHFFFAOYSA-N
XLogP2.53
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
5-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-3-nitropyridin-2-amine
CID 103768236
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103768218
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol
CID 133384900
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
CID 107488721

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine (CID 71969227) is 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine is Cn1cc(CCCNc2ncc(Br)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine?
The InChIKey is NBXABPXHKDUKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-17-8-9(6-16-17)3-2-4-14-12-11(18(19)20)5-10(13)7-15-12/h5-8H,2-4H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine?
5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine has a molecular weight of 340.18 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 71969227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).