2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C9H8BrF3N2O2 — CID 7018506

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C9H8BrF3N2O2/c10-6-7(4-1-2-4)15(3-5(16)17)14-8(6)9(11,12)13/h4H,1-3H2,(H,16,17)
InChIKeySQFHLEXCEIEPJC-UHFFFAOYSA-N
MW313.07 g/mol
LogP2.63
Rot. Bonds3

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

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 7018506) has the molecular formula C9H8BrF3N2O2 and a molecular weight of 313.07 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID7018506
Molecular FormulaC9H8BrF3N2O2
Molecular Weight313.07 g/mol
Exact Mass311.97
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C9H8BrF3N2O2/c10-6-7(4-1-2-4)15(3-5(16)17)14-8(6)9(11,12)13/h4H,1-3H2,(H,16,17)
InChIKeySQFHLEXCEIEPJC-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 52.63
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 7018506) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is O=C(O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is SQFHLEXCEIEPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O2/c10-6-7(4-1-2-4)15(3-5(16)17)14-8(6)9(11,12)13/h4H,1-3H2,(H,16,17).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 313.07 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 7018506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).