3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole

C11H15BrF2N2O — CID 118690731

IUPAC3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole
SMILESCOC1(c2cc(Br)nn2C)CCC(F)(F)CC1
InChIInChI=1S/C11H15BrF2N2O/c1-16-8(7-9(12)15-16)10(17-2)3-5-11(13,14)6-4-10/h7H,3-6H2,1-2H3
InChIKeyTXIOHMZITHXFCP-UHFFFAOYSA-N
MW309.15 g/mol
LogP3.23
Rot. Bonds2

About 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole

3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole (PubChem CID 118690731) has the molecular formula C11H15BrF2N2O and a molecular weight of 309.15 g/mol. Its IUPAC name is 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole
PubChem CID118690731
Molecular FormulaC11H15BrF2N2O
Molecular Weight309.15 g/mol
Exact Mass308.03
IUPAC Name3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole
SMILESCOC1(c2cc(Br)nn2C)CCC(F)(F)CC1
InChIInChI=1S/C11H15BrF2N2O/c1-16-8(7-9(12)15-16)10(17-2)3-5-11(13,14)6-4-10/h7H,3-6H2,1-2H3
InChIKeyTXIOHMZITHXFCP-UHFFFAOYSA-N
XLogP3.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole?
The IUPAC name of 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole (CID 118690731) is 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole.
What is the SMILES notation for 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole?
The canonical SMILES for 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole is COC1(c2cc(Br)nn2C)CCC(F)(F)CC1.
What is the InChIKey of 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole?
The InChIKey is TXIOHMZITHXFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF2N2O/c1-16-8(7-9(12)15-16)10(17-2)3-5-11(13,14)6-4-10/h7H,3-6H2,1-2H3.
What are the key properties of 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole?
3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole has a molecular weight of 309.15 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4,4-difluoro-1-methoxycyclohexyl)-1-methylpyrazole is sourced from PubChem (CID 118690731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).