3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole

C12H10F4N2 — CID 762942

IUPAC3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)C(F)F)[nH]n2)cc1
InChIInChI=1S/C12H10F4N2/c1-7-2-4-8(5-3-7)9-6-10(18-17-9)12(15,16)11(13)14/h2-6,11H,1H3,(H,17,18)
InChIKeyXWRCZOUPXBKKHA-UHFFFAOYSA-N
MW258.22 g/mol
LogP3.74
Rot. Bonds3

About 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole

3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole (PubChem CID 762942) has the molecular formula C12H10F4N2 and a molecular weight of 258.22 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
PubChem CID762942
Molecular FormulaC12H10F4N2
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)C(F)F)[nH]n2)cc1
InChIInChI=1S/C12H10F4N2/c1-7-2-4-8(5-3-7)9-6-10(18-17-9)12(15,16)11(13)14/h2-6,11H,1H3,(H,17,18)
InChIKeyXWRCZOUPXBKKHA-UHFFFAOYSA-N
XLogP3.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-5-phenyl-1H-pyrazole
CID 18774
1H-Pyrazole, 3,5-diphenyl-
CID 70840
3-Amino-5-phenylpyrazole
CID 136655
3-phenyl-1H-pyrazole
CID 17155
3-Methyl-4-phenylpyrazol
CID 139601
4-phenyl-3-(trifluoromethyl)-1H-pyrazole
CID 2740124
5-Phenyl-3-(p-tolyl)-1H-pyrazole
CID 11506914
3-methyl-1H-indazole
CID 820804
3-(4-bromophenyl)-5-methyl-1H-pyrazole
CID 1487504
5-Amino-3-(4-methylphenyl)pyrazole
CID 736768
4-bromo-3-methyl-5-phenyl-1H-pyrazole
CID 744335
2-[4-(3-Methyl-1H-pyrazol-4-YL)phenyl]ethanamine
CID 16122634

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The IUPAC name of 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole (CID 762942) is 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole is Cc1ccc(-c2cc(C(F)(F)C(F)F)[nH]n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The InChIKey is XWRCZOUPXBKKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2/c1-7-2-4-8(5-3-7)9-6-10(18-17-9)12(15,16)11(13)14/h2-6,11H,1H3,(H,17,18).
What are the key properties of 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole has a molecular weight of 258.22 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole is sourced from PubChem (CID 762942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).