4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole

C13H13ClFN3O2 — CID 107350414

IUPAC4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2cccc([N+](=O)[O-])c2F)c(C)c1CCl
InChIInChI=1S/C13H13ClFN3O2/c1-8-11(6-14)9(2)17(16-8)7-10-4-3-5-12(13(10)15)18(19)20/h3-5H,6-7H2,1-2H3
InChIKeyWCHIKZATHWUUIP-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.33
Rot. Bonds4

About 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole

4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 107350414) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID107350414
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2cccc([N+](=O)[O-])c2F)c(C)c1CCl
InChIInChI=1S/C13H13ClFN3O2/c1-8-11(6-14)9(2)17(16-8)7-10-4-3-5-12(13(10)15)18(19)20/h3-5H,6-7H2,1-2H3
InChIKeyWCHIKZATHWUUIP-UHFFFAOYSA-N
XLogP3.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 102856719
3,5-dibromo-1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole
CID 107350441
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 43648184
[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 114382281
2-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 63094942
1-[(2-fluoro-3-nitrophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole
CID 107348570
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 159928766
CID 159928766
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole
CID 65318538
3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 107348553

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole (CID 107350414) is 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole is Cc1nn(Cc2cccc([N+](=O)[O-])c2F)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is WCHIKZATHWUUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-8-11(6-14)9(2)17(16-8)7-10-4-3-5-12(13(10)15)18(19)20/h3-5H,6-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 297.72 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 107350414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).