2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid

C15H14F3N3O4 — CID 167748434

IUPAC2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CCc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)25-12-4-1-10(2-5-12)3-6-13(22)20-11-7-19-21(8-11)9-14(23)24/h1-2,4-5,7-8H,3,6,9H2,(H,20,22)(H,23,24)
InChIKeyYZQUKQPPMSXZOG-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.44
Rot. Bonds7

About 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid

2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid (PubChem CID 167748434) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid
PubChem CID167748434
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CCc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)25-12-4-1-10(2-5-12)3-6-13(22)20-11-7-19-21(8-11)9-14(23)24/h1-2,4-5,7-8H,3,6,9H2,(H,20,22)(H,23,24)
InChIKeyYZQUKQPPMSXZOG-UHFFFAOYSA-N
XLogP2.44
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
N-(1-benzylpyrazol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55947329
3-phenyl-N-[1-(2-phenylethyl)pyrazol-4-yl]propanamide
CID 95744744
2-[4-[3-(2-hydroxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 61017720
2-[4-(4-aminobutanoylamino)pyrazol-1-yl]acetic acid
CID 61285548
2-[4-[3-(2-aminophenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 107273013
N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-(2-phenylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191990
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 95749422
N-(1-tert-butylpyrazol-4-yl)-3-(4-ethoxyphenyl)propanamide
CID 86860430
3-(1-phenylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38033181

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid (CID 167748434) is 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)CCc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is YZQUKQPPMSXZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c16-15(17,18)25-12-4-1-10(2-5-12)3-6-13(22)20-11-7-19-21(8-11)9-14(23)24/h1-2,4-5,7-8H,3,6,9H2,(H,20,22)(H,23,24).
What are the key properties of 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid?
2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 357.29 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 167748434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).