4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole

C6H4Cl3N3O2 — CID 79173591

IUPAC4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC(Cl)=CCl)cc1Cl
InChIInChI=1S/C6H4Cl3N3O2/c7-1-4(8)2-11-3-5(9)6(10-11)12(13)14/h1,3H,2H2
InChIKeyXLINJUIENFJOBP-UHFFFAOYSA-N
MW256.48 g/mol
LogP2.76
Rot. Bonds3

About 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole

4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole (PubChem CID 79173591) has the molecular formula C6H4Cl3N3O2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
PubChem CID79173591
Molecular FormulaC6H4Cl3N3O2
Molecular Weight256.48 g/mol
Exact Mass254.94
IUPAC Name4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC(Cl)=CCl)cc1Cl
InChIInChI=1S/C6H4Cl3N3O2/c7-1-4(8)2-11-3-5(9)6(10-11)12(13)14/h1,3H,2H2
InChIKeyXLINJUIENFJOBP-UHFFFAOYSA-N
XLogP2.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
CID 103073978
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103072473
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
3-chloro-6-[(4-chloro-3-nitropyrazol-1-yl)methyl]pyridazine
CID 104513974
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole?
The IUPAC name of 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole (CID 79173591) is 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole is O=[N+]([O-])c1nn(CC(Cl)=CCl)cc1Cl.
What is the InChIKey of 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole?
The InChIKey is XLINJUIENFJOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3N3O2/c7-1-4(8)2-11-3-5(9)6(10-11)12(13)14/h1,3H,2H2.
What are the key properties of 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole?
4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole has a molecular weight of 256.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole is sourced from PubChem (CID 79173591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).