2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

C10H12BrF3N2O2 — CID 118104931

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C10H12BrF3N2O2/c1-3-4-6(9(17)18)16-5(2)7(11)8(15-16)10(12,13)14/h6H,3-4H2,1-2H3,(H,17,18)
InChIKeyWBVNWSWADXZQKU-UHFFFAOYSA-N
MW329.12 g/mol
LogP3.40
Rot. Bonds4

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (PubChem CID 118104931) has the molecular formula C10H12BrF3N2O2 and a molecular weight of 329.12 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
PubChem CID118104931
Molecular FormulaC10H12BrF3N2O2
Molecular Weight329.12 g/mol
Exact Mass328.00
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C10H12BrF3N2O2/c1-3-4-6(9(17)18)16-5(2)7(11)8(15-16)10(12,13)14/h6H,3-4H2,1-2H3,(H,17,18)
InChIKeyWBVNWSWADXZQKU-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid (CID 118104931) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is CCCC(C(=O)O)n1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
The InChIKey is WBVNWSWADXZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2/c1-3-4-6(9(17)18)16-5(2)7(11)8(15-16)10(12,13)14/h6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid has a molecular weight of 329.12 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 118104931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).