4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole

C10H14BrF3N2O — CID 66277422

IUPAC4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
SMILESCCc1nn(C)c(COC(C)C(F)(F)F)c1Br
InChIInChI=1S/C10H14BrF3N2O/c1-4-7-9(11)8(16(3)15-7)5-17-6(2)10(12,13)14/h6H,4-5H2,1-3H3
InChIKeyMLZPDVYLUXYMEE-UHFFFAOYSA-N
MW315.13 g/mol
LogP3.21
Rot. Bonds4

About 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole

4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole (PubChem CID 66277422) has the molecular formula C10H14BrF3N2O and a molecular weight of 315.13 g/mol. Its IUPAC name is 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
PubChem CID66277422
Molecular FormulaC10H14BrF3N2O
Molecular Weight315.13 g/mol
Exact Mass314.02
IUPAC Name4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
SMILESCCc1nn(C)c(COC(C)C(F)(F)F)c1Br
InChIInChI=1S/C10H14BrF3N2O/c1-4-7-9(11)8(16(3)15-7)5-17-6(2)10(12,13)14/h6H,4-5H2,1-3H3
InChIKeyMLZPDVYLUXYMEE-UHFFFAOYSA-N
XLogP3.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The IUPAC name of 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole (CID 66277422) is 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The canonical SMILES for 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole is CCc1nn(C)c(COC(C)C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The InChIKey is MLZPDVYLUXYMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3N2O/c1-4-7-9(11)8(16(3)15-7)5-17-6(2)10(12,13)14/h6H,4-5H2,1-3H3.
What are the key properties of 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole has a molecular weight of 315.13 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-ethyl-1-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 66277422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).