4-bromo-1-methyl-3-(trifluoromethyl)pyrazole

C5H4BrF3N2 — CID 2794651

IUPAC4-bromo-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C5H4BrF3N2/c1-11-2-3(6)4(10-11)5(7,8)9/h2H,1H3
InChIKeyTZAYNGPUOOUEAP-UHFFFAOYSA-N
MW229.00 g/mol
LogP2.20
Rot. Bonds

About 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole

4-bromo-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 2794651) has the molecular formula C5H4BrF3N2 and a molecular weight of 229.00 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID2794651
Molecular FormulaC5H4BrF3N2
Molecular Weight229.00 g/mol
Exact Mass227.95
IUPAC Name4-bromo-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C5H4BrF3N2/c1-11-2-3(6)4(10-11)5(7,8)9/h2H,1H3
InChIKeyTZAYNGPUOOUEAP-UHFFFAOYSA-N
XLogP2.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.00
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 4773286
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CID 759273
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CID 4105398
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CID 19620698
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CID 24229714
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CID 25219331
CID 25219331
CID 45594322
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CID 46318307
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole (CID 2794651) is 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole is Cn1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is TZAYNGPUOOUEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2/c1-11-2-3(6)4(10-11)5(7,8)9/h2H,1H3.
What are the key properties of 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole?
4-bromo-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 229.00 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 2794651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).