3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole

C11H8BrF3N2 — CID 125455921

IUPAC3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(-c2ccc(Br)cc2)c1C(F)(F)F
InChIInChI=1S/C11H8BrF3N2/c1-6-9(11(13,14)15)10(17-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,16,17)
InChIKeyCMKDEHGYDGXSAI-UHFFFAOYSA-N
MW305.10 g/mol
LogP4.17
Rot. Bonds1

About 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole

3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 125455921) has the molecular formula C11H8BrF3N2 and a molecular weight of 305.10 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole
PubChem CID125455921
Molecular FormulaC11H8BrF3N2
Molecular Weight305.10 g/mol
Exact Mass303.98
IUPAC Name3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(-c2ccc(Br)cc2)c1C(F)(F)F
InChIInChI=1S/C11H8BrF3N2/c1-6-9(11(13,14)15)10(17-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,16,17)
InChIKeyCMKDEHGYDGXSAI-UHFFFAOYSA-N
XLogP4.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole (CID 125455921) is 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole is Cc1[nH]nc(-c2ccc(Br)cc2)c1C(F)(F)F.
What is the InChIKey of 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is CMKDEHGYDGXSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2/c1-6-9(11(13,14)15)10(17-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,16,17).
What are the key properties of 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 305.10 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 125455921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).