2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid

C20H18F3N3O4 — CID 58806632

IUPAC2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCC(N)C(=O)O)cc2)cc1
InChIInChI=1S/C20H18F3N3O4/c1-29-14-8-4-13(5-9-14)26-17(10-18(25-26)20(21,22)23)12-2-6-15(7-3-12)30-11-16(24)19(27)28/h2-10,16H,11,24H2,1H3,(H,27,28)
InChIKeyBVEAIYPQNZZCMQ-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.36
Rot. Bonds7

About 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid

2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid (PubChem CID 58806632) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
PubChem CID58806632
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCC(N)C(=O)O)cc2)cc1
InChIInChI=1S/C20H18F3N3O4/c1-29-14-8-4-13(5-9-14)26-17(10-18(25-26)20(21,22)23)12-2-6-15(7-3-12)30-11-16(24)19(27)28/h2-10,16H,11,24H2,1H3,(H,27,28)
InChIKeyBVEAIYPQNZZCMQ-UHFFFAOYSA-N
XLogP3.36
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid?
The IUPAC name of 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid (CID 58806632) is 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCC(N)C(=O)O)cc2)cc1.
What is the InChIKey of 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid?
The InChIKey is BVEAIYPQNZZCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-29-14-8-4-13(5-9-14)26-17(10-18(25-26)20(21,22)23)12-2-6-15(7-3-12)30-11-16(24)19(27)28/h2-10,16H,11,24H2,1H3,(H,27,28).
What are the key properties of 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid?
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid has a molecular weight of 421.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid is sourced from PubChem (CID 58806632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).