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

C8H10BrF3N2 — CID 121211474

IUPAC4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)c1[nH]nc(C(F)(F)F)c1CBr
InChIInChI=1S/C8H10BrF3N2/c1-4(2)6-5(3-9)7(14-13-6)8(10,11)12/h4H,3H2,1-2H3,(H,13,14)
InChIKeyNDTDDSCYGDHVCG-UHFFFAOYSA-N
MW271.08 g/mol
LogP3.45
Rot. Bonds2

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

4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 121211474) has the molecular formula C8H10BrF3N2 and a molecular weight of 271.08 g/mol. Its IUPAC name is 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID121211474
Molecular FormulaC8H10BrF3N2
Molecular Weight271.08 g/mol
Exact Mass270.00
IUPAC Name4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)c1[nH]nc(C(F)(F)F)c1CBr
InChIInChI=1S/C8H10BrF3N2/c1-4(2)6-5(3-9)7(14-13-6)8(10,11)12/h4H,3H2,1-2H3,(H,13,14)
InChIKeyNDTDDSCYGDHVCG-UHFFFAOYSA-N
XLogP3.45
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole (CID 121211474) is 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole is CC(C)c1[nH]nc(C(F)(F)F)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is NDTDDSCYGDHVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2/c1-4(2)6-5(3-9)7(14-13-6)8(10,11)12/h4H,3H2,1-2H3,(H,13,14).
What are the key properties of 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole?
4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 271.08 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 121211474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).