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

C9H7BrF3N2O2- — CID 7018505

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
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)/p-1
InChIKeySQFHLEXCEIEPJC-UHFFFAOYSA-M
MW312.07 g/mol
LogP1.29
Rot. Bonds3

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

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 7018505) has the molecular formula C9H7BrF3N2O2- and a molecular weight of 312.07 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID7018505
Molecular FormulaC9H7BrF3N2O2-
Molecular Weight312.07 g/mol
Exact Mass310.96
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
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)/p-1
InChIKeySQFHLEXCEIEPJC-UHFFFAOYSA-M
XLogP1.29
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.07
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 7018505) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate 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]acetate?
The InChIKey is SQFHLEXCEIEPJC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 312.07 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 7018505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).