propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate

C9H12F3N3O2 — CID 176550704

IUPACpropan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate
SMILESCC(C)OC(=O)CNc1ccn(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-6(2)17-8(16)5-13-7-3-4-15(14-7)9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyWHNJCMQNKINWJD-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.72
Rot. Bonds4

About propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate

propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate (PubChem CID 176550704) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate
PubChem CID176550704
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Namepropan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate
SMILESCC(C)OC(=O)CNc1ccn(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-6(2)17-8(16)5-13-7-3-4-15(14-7)9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyWHNJCMQNKINWJD-UHFFFAOYSA-N
XLogP1.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate (CID 176550704) is propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate is CC(C)OC(=O)CNc1ccn(C(F)(F)F)n1.
What is the InChIKey of propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate?
The InChIKey is WHNJCMQNKINWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-6(2)17-8(16)5-13-7-3-4-15(14-7)9(10,11)12/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate?
propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate has a molecular weight of 251.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-(trifluoromethyl)pyrazol-3-yl]amino]acetate is sourced from PubChem (CID 176550704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).