4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

C10H12BrF5N2 — CID 142029583

IUPAC4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1nc(C(C)(C)C)c(Br)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12BrF5N2/c1-8(2,3)6-5(11)7(18(4)17-6)9(12,13)10(14,15)16/h1-4H3
InChIKeySBKFJTHKRWYUMF-UHFFFAOYSA-N
MW335.11 g/mol
LogP4.13
Rot. Bonds1

About 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole

4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 142029583) has the molecular formula C10H12BrF5N2 and a molecular weight of 335.11 g/mol. Its IUPAC name is 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID142029583
Molecular FormulaC10H12BrF5N2
Molecular Weight335.11 g/mol
Exact Mass334.01
IUPAC Name4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1nc(C(C)(C)C)c(Br)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12BrF5N2/c1-8(2,3)6-5(11)7(18(4)17-6)9(12,13)10(14,15)16/h1-4H3
InChIKeySBKFJTHKRWYUMF-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 142029583) is 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is Cn1nc(C(C)(C)C)c(Br)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is SBKFJTHKRWYUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF5N2/c1-8(2,3)6-5(11)7(18(4)17-6)9(12,13)10(14,15)16/h1-4H3.
What are the key properties of 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole?
4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 335.11 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-tert-butyl-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 142029583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).