4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole

C7H7BrClN3O2 — CID 77051702

IUPAC4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC=CCCl)cc1Br
InChIInChI=1S/C7H7BrClN3O2/c8-6-5-11(4-2-1-3-9)10-7(6)12(13)14/h1-2,5H,3-4H2
InChIKeyYSFXFZYMNIFUDK-UHFFFAOYSA-N
MW280.51 g/mol
LogP2.35
Rot. Bonds4

About 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole

4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole (PubChem CID 77051702) has the molecular formula C7H7BrClN3O2 and a molecular weight of 280.51 g/mol. Its IUPAC name is 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole
PubChem CID77051702
Molecular FormulaC7H7BrClN3O2
Molecular Weight280.51 g/mol
Exact Mass278.94
IUPAC Name4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC=CCCl)cc1Br
InChIInChI=1S/C7H7BrClN3O2/c8-6-5-11(4-2-1-3-9)10-7(6)12(13)14/h1-2,5H,3-4H2
InChIKeyYSFXFZYMNIFUDK-UHFFFAOYSA-N
XLogP2.35
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-1-(3-chloroprop-2-enyl)-3-nitropyrazole
CID 61175859
4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
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1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
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4-bromo-3-nitro-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazole
CID 102819746
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
CID 47300989
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole?
The IUPAC name of 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole (CID 77051702) is 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole is O=[N+]([O-])c1nn(CC=CCCl)cc1Br.
What is the InChIKey of 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole?
The InChIKey is YSFXFZYMNIFUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClN3O2/c8-6-5-11(4-2-1-3-9)10-7(6)12(13)14/h1-2,5H,3-4H2.
What are the key properties of 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole?
4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole has a molecular weight of 280.51 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole is sourced from PubChem (CID 77051702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).