4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole

C12H8F6N2 — CID 91117233

IUPAC4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
SMILESCc1cccc(-c2c(C(F)(F)F)n[nH]c2C(F)(F)F)c1
InChIInChI=1S/C12H8F6N2/c1-6-3-2-4-7(5-6)8-9(11(13,14)15)19-20-10(8)12(16,17)18/h2-5H,1H3,(H,19,20)
InChIKeyGQRMRJJPCZNYQC-UHFFFAOYSA-N
MW294.20 g/mol
LogP4.42
Rot. Bonds1

About 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole

4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole (PubChem CID 91117233) has the molecular formula C12H8F6N2 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
PubChem CID91117233
Molecular FormulaC12H8F6N2
Molecular Weight294.20 g/mol
Exact Mass294.06
IUPAC Name4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
SMILESCc1cccc(-c2c(C(F)(F)F)n[nH]c2C(F)(F)F)c1
InChIInChI=1S/C12H8F6N2/c1-6-3-2-4-7(5-6)8-9(11(13,14)15)19-20-10(8)12(16,17)18/h2-5H,1H3,(H,19,20)
InChIKeyGQRMRJJPCZNYQC-UHFFFAOYSA-N
XLogP4.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole (CID 91117233) is 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole is Cc1cccc(-c2c(C(F)(F)F)n[nH]c2C(F)(F)F)c1.
What is the InChIKey of 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole?
The InChIKey is GQRMRJJPCZNYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2/c1-6-3-2-4-7(5-6)8-9(11(13,14)15)19-20-10(8)12(16,17)18/h2-5H,1H3,(H,19,20).
What are the key properties of 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole?
4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole has a molecular weight of 294.20 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 91117233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).