2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H14F3N3O2 — CID 83095175

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nn(C)cc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-7-8(3-15(2)14-7)4-16(5-9(17)18)6-10(11,12)13/h3H,4-6H2,1-2H3,(H,17,18)
InChIKeyTWSHYVJSIGGYOU-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.18
Rot. Bonds5

About 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 83095175) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID83095175
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nn(C)cc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-7-8(3-15(2)14-7)4-16(5-9(17)18)6-10(11,12)13/h3H,4-6H2,1-2H3,(H,17,18)
InChIKeyTWSHYVJSIGGYOU-UHFFFAOYSA-N
XLogP1.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 112671444
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115991357
2-[(1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]acetic acid
CID 83095079
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid
CID 83095265
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258433
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylethanesulfonamide
CID 22771446
2-[furan-3-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266796
2-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-N-phenylacetamide
CID 17378441
2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 112705231

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 83095175) is 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1nn(C)cc1CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is TWSHYVJSIGGYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-7-8(3-15(2)14-7)4-16(5-9(17)18)6-10(11,12)13/h3H,4-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 265.23 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 83095175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).