4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole

C7H8BrF3N2 — CID 116861986

IUPAC4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)c1[nH]nc(C(F)(F)F)c1Br
InChIInChI=1S/C7H8BrF3N2/c1-3(2)5-4(8)6(13-12-5)7(9,10)11/h3H,1-2H3,(H,12,13)
InChIKeyMVMBRPNKIMFBEZ-UHFFFAOYSA-N
MW257.05 g/mol
LogP3.31
Rot. Bonds1

About 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole

4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 116861986) has the molecular formula C7H8BrF3N2 and a molecular weight of 257.05 g/mol. Its IUPAC name is 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID116861986
Molecular FormulaC7H8BrF3N2
Molecular Weight257.05 g/mol
Exact Mass255.98
IUPAC Name4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)c1[nH]nc(C(F)(F)F)c1Br
InChIInChI=1S/C7H8BrF3N2/c1-3(2)5-4(8)6(13-12-5)7(9,10)11/h3H,1-2H3,(H,12,13)
InChIKeyMVMBRPNKIMFBEZ-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole (CID 116861986) is 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole is CC(C)c1[nH]nc(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is MVMBRPNKIMFBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N2/c1-3(2)5-4(8)6(13-12-5)7(9,10)11/h3H,1-2H3,(H,12,13).
What are the key properties of 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole?
4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 257.05 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 116861986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).