2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

C13H12F3N3O2 — CID 60998462

IUPAC2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESO=C(O)C(NCC(F)(F)F)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)8-17-11(12(20)21)9-6-18-19(7-9)10-4-2-1-3-5-10/h1-7,11,17H,8H2,(H,20,21)
InChIKeySXZWMODKWQLQGW-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.15
Rot. Bonds5

About 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 60998462) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID60998462
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESO=C(O)C(NCC(F)(F)F)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)8-17-11(12(20)21)9-6-18-19(7-9)10-4-2-1-3-5-10/h1-7,11,17H,8H2,(H,20,21)
InChIKeySXZWMODKWQLQGW-UHFFFAOYSA-N
XLogP2.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 60998789
2-(cyclopropylamino)-2-(1-phenylpyrazol-4-yl)acetic acid
CID 43754555
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
2,2-difluoro-3-[1-(1-phenylpyrazol-4-yl)ethylamino]propan-1-ol
CID 104860544
2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 79367084
2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid
CID 86784996
2-(2-methoxyethylamino)-2-(1-phenylpyrazol-4-yl)acetamide
CID 62541695
2-[1-(1-phenylpyrazol-4-yl)ethylamino]acetamide
CID 81470640
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 60998841
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
CID 82534378

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 60998462) is 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is O=C(O)C(NCC(F)(F)F)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is SXZWMODKWQLQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)8-17-11(12(20)21)9-6-18-19(7-9)10-4-2-1-3-5-10/h1-7,11,17H,8H2,(H,20,21).
What are the key properties of 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 299.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 60998462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).