2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid

C12H10F3N3O3 — CID 166086691

IUPAC2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid
SMILESNc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(=O)O
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)21-8-3-1-7(2-4-8)9-5-10(16)18(17-9)6-11(19)20/h1-5H,6,16H2,(H,19,20)
InChIKeyBZCHEROACDNGFQ-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.12
Rot. Bonds4

About 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid

2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid (PubChem CID 166086691) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid
PubChem CID166086691
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid
SMILESNc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(=O)O
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)21-8-3-1-7(2-4-8)9-5-10(16)18(17-9)6-11(19)20/h1-5H,6,16H2,(H,19,20)
InChIKeyBZCHEROACDNGFQ-UHFFFAOYSA-N
XLogP2.12
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethanol
CID 116628785
2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetic acid
CID 63277377
2-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]acetic acid
CID 55170882
2-(5-amino-3-pyridin-3-ylpyrazol-1-yl)acetic acid
CID 121214144
2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide
CID 159160771
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
2-[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]acetic acid
CID 86762670
2-(5-amino-3-phenylpyrazol-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102313327
2-[6-oxo-3-[6-(trifluoromethoxy)-3-pyridinyl]pyridazin-1-yl]acetamide
CID 153140345
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8698992
6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide
CID 134555509
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid (CID 166086691) is 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid is Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(=O)O.
What is the InChIKey of 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid?
The InChIKey is BZCHEROACDNGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)21-8-3-1-7(2-4-8)9-5-10(16)18(17-9)6-11(19)20/h1-5H,6,16H2,(H,19,20).
What are the key properties of 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid?
2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid has a molecular weight of 301.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 166086691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).