4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

C10H12BrF3N2O — CID 116862061

IUPAC4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(Br)c1C1CCOCC1
InChIInChI=1S/C10H12BrF3N2O/c1-16-8(6-2-4-17-5-3-6)7(11)9(15-16)10(12,13)14/h6H,2-5H2,1H3
InChIKeyUJROXSMVNLRFDO-UHFFFAOYSA-N
MW313.12 g/mol
LogP3.10
Rot. Bonds1

About 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 116862061) has the molecular formula C10H12BrF3N2O and a molecular weight of 313.12 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
PubChem CID116862061
Molecular FormulaC10H12BrF3N2O
Molecular Weight313.12 g/mol
Exact Mass312.01
IUPAC Name4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(Br)c1C1CCOCC1
InChIInChI=1S/C10H12BrF3N2O/c1-16-8(6-2-4-17-5-3-6)7(11)9(15-16)10(12,13)14/h6H,2-5H2,1H3
InChIKeyUJROXSMVNLRFDO-UHFFFAOYSA-N
XLogP3.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (CID 116862061) is 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(Br)c1C1CCOCC1.
What is the InChIKey of 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is UJROXSMVNLRFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O/c1-16-8(6-2-4-17-5-3-6)7(11)9(15-16)10(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 313.12 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 116862061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).