6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile

C10H5Br2N5O2 — CID 170619197

IUPAC6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2nc([N+](=O)[O-])c(Br)c2Br)nc1
InChIInChI=1S/C10H5Br2N5O2/c11-8-9(12)16(15-10(8)17(18)19)5-7-2-1-6(3-13)4-14-7/h1-2,4H,5H2
InChIKeyPEGLIYOABUISID-UHFFFAOYSA-N
MW386.99 g/mol
LogP2.63
Rot. Bonds3

About 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile

6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile (PubChem CID 170619197) has the molecular formula C10H5Br2N5O2 and a molecular weight of 386.99 g/mol. Its IUPAC name is 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile
PubChem CID170619197
Molecular FormulaC10H5Br2N5O2
Molecular Weight386.99 g/mol
Exact Mass384.88
IUPAC Name6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2nc([N+](=O)[O-])c(Br)c2Br)nc1
InChIInChI=1S/C10H5Br2N5O2/c11-8-9(12)16(15-10(8)17(18)19)5-7-2-1-6(3-13)4-14-7/h1-2,4H,5H2
InChIKeyPEGLIYOABUISID-UHFFFAOYSA-N
XLogP2.63
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.99
LogP ≤ 52.63
H-Bond Donors ≤ 50
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

6-(chloromethyl)pyridine-3-carbonitrile
CID 14980535
2-(5-bromo-6-nitro-2-pyridinyl)acetonitrile
CID 131191266
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
CID 78965249
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
(3-bromo-2-nitro-4-pyridinyl)methanamine
CID 118840021
6-(aminooxymethyl)pyridine-3-carbonitrile
CID 59479137
(4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 94855549
methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate
CID 103098311
6-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]pyridine-3-carbonitrile
CID 121362151
6-[2-(dimethylamino)ethyl]pyridine-3-carbonitrile
CID 82411113
4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
CID 54910621
6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 154640969

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile (CID 170619197) is 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile is N#Cc1ccc(Cn2nc([N+](=O)[O-])c(Br)c2Br)nc1.
What is the InChIKey of 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile?
The InChIKey is PEGLIYOABUISID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2N5O2/c11-8-9(12)16(15-10(8)17(18)19)5-7-2-1-6(3-13)4-14-7/h1-2,4H,5H2.
What are the key properties of 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile?
6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile has a molecular weight of 386.99 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dibromo-3-nitropyrazol-1-yl)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 170619197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).