4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole

C10H6Cl2FN3O2 — CID 107885716

IUPAC4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2ccc(Cl)c(F)c2)cc1Cl
InChIInChI=1S/C10H6Cl2FN3O2/c11-7-2-1-6(3-9(7)13)4-15-5-8(12)10(14-15)16(17)18/h1-3,5H,4H2
InChIKeyORTZWGYYWMUBOA-UHFFFAOYSA-N
MW290.08 g/mol
LogP3.29
Rot. Bonds3

About 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole

4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole (PubChem CID 107885716) has the molecular formula C10H6Cl2FN3O2 and a molecular weight of 290.08 g/mol. Its IUPAC name is 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
PubChem CID107885716
Molecular FormulaC10H6Cl2FN3O2
Molecular Weight290.08 g/mol
Exact Mass288.98
IUPAC Name4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2ccc(Cl)c(F)c2)cc1Cl
InChIInChI=1S/C10H6Cl2FN3O2/c11-7-2-1-6(3-9(7)13)4-15-5-8(12)10(14-15)16(17)18/h1-3,5H,4H2
InChIKeyORTZWGYYWMUBOA-UHFFFAOYSA-N
XLogP3.29
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 53.29
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

4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19584119
3-chloro-6-[(4-chloro-3-nitropyrazol-1-yl)methyl]pyridazine
CID 104513974
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371433

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole?
The IUPAC name of 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole (CID 107885716) is 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole is O=[N+]([O-])c1nn(Cc2ccc(Cl)c(F)c2)cc1Cl.
What is the InChIKey of 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole?
The InChIKey is ORTZWGYYWMUBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2FN3O2/c11-7-2-1-6(3-9(7)13)4-15-5-8(12)10(14-15)16(17)18/h1-3,5H,4H2.
What are the key properties of 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole?
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole has a molecular weight of 290.08 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole is sourced from PubChem (CID 107885716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).