4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole

C9H13BrF2N2 — CID 155301253

IUPAC4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole
SMILESCc1nn(CC(F)F)c(C(C)C)c1Br
InChIInChI=1S/C9H13BrF2N2/c1-5(2)9-8(10)6(3)13-14(9)4-7(11)12/h5,7H,4H2,1-3H3
InChIKeyGGSHYYSFZMWCDG-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.34
Rot. Bonds3

About 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole

4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole (PubChem CID 155301253) has the molecular formula C9H13BrF2N2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole
PubChem CID155301253
Molecular FormulaC9H13BrF2N2
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Name4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole
SMILESCc1nn(CC(F)F)c(C(C)C)c1Br
InChIInChI=1S/C9H13BrF2N2/c1-5(2)9-8(10)6(3)13-14(9)4-7(11)12/h5,7H,4H2,1-3H3
InChIKeyGGSHYYSFZMWCDG-UHFFFAOYSA-N
XLogP3.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole?
The IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole (CID 155301253) is 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole.
What is the SMILES notation for 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole?
The canonical SMILES for 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole is Cc1nn(CC(F)F)c(C(C)C)c1Br.
What is the InChIKey of 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole?
The InChIKey is GGSHYYSFZMWCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF2N2/c1-5(2)9-8(10)6(3)13-14(9)4-7(11)12/h5,7H,4H2,1-3H3.
What are the key properties of 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole?
4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole has a molecular weight of 267.12 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoroethyl)-3-methyl-5-propan-2-ylpyrazole is sourced from PubChem (CID 155301253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).