4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile

C10H5BrN4O2 — CID 54910621

IUPAC4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H5BrN4O2/c11-8-5-13-14(6-8)9-2-1-7(4-12)3-10(9)15(16)17/h1-3,5-6H
InChIKeyZGCQUYCXFQKBIC-UHFFFAOYSA-N
MW293.08 g/mol
LogP2.41
Rot. Bonds2

About 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile

4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile (PubChem CID 54910621) has the molecular formula C10H5BrN4O2 and a molecular weight of 293.08 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
PubChem CID54910621
Molecular FormulaC10H5BrN4O2
Molecular Weight293.08 g/mol
Exact Mass291.96
IUPAC Name4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H5BrN4O2/c11-8-5-13-14(6-8)9-2-1-7(4-12)3-10(9)15(16)17/h1-3,5-6H
InChIKeyZGCQUYCXFQKBIC-UHFFFAOYSA-N
XLogP2.41
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 52.41
H-Bond Donors ≤ 50
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-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde
CID 54909745
(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol
CID 55185224
4-(4-bromopyrazol-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 55037069
1-(4-bromo-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 55211658
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576
1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 78965230
1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone
CID 62873582
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile
CID 71861507
3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile
CID 79027180
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
4-amino-3-nitrobenzonitrile
CID 595901
4-bromo-1-(3-methoxy-4-nitrophenyl)pyrazole
CID 63677500

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile (CID 54910621) is 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile is N#Cc1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile?
The InChIKey is ZGCQUYCXFQKBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN4O2/c11-8-5-13-14(6-8)9-2-1-7(4-12)3-10(9)15(16)17/h1-3,5-6H.
What are the key properties of 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile?
4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile has a molecular weight of 293.08 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile is sourced from PubChem (CID 54910621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).