1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole

C12H12ClFN2 — CID 28946541

IUPAC1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc(CCl)cc2F)n1
InChIInChI=1S/C12H12ClFN2/c1-8-5-9(2)16(15-8)12-4-3-10(7-13)6-11(12)14/h3-6H,7H2,1-2H3
InChIKeyWVTDVYYZTPGZKE-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.37
Rot. Bonds2

About 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole

1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole (PubChem CID 28946541) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole
PubChem CID28946541
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc(CCl)cc2F)n1
InChIInChI=1S/C12H12ClFN2/c1-8-5-9(2)16(15-8)12-4-3-10(7-13)6-11(12)14/h3-6H,7H2,1-2H3
InChIKeyWVTDVYYZTPGZKE-UHFFFAOYSA-N
XLogP3.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole (CID 28946541) is 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole is Cc1cc(C)n(-c2ccc(CCl)cc2F)n1.
What is the InChIKey of 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole?
The InChIKey is WVTDVYYZTPGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c1-8-5-9(2)16(15-8)12-4-3-10(7-13)6-11(12)14/h3-6H,7H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole?
1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole has a molecular weight of 238.69 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-fluorophenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 28946541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).