2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H14F3N3O2 — CID 79789662

IUPAC2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1cc(CNC(C)(C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C10H14F3N3O2/c1-3-16-6-7(5-15-16)4-14-9(2,8(17)18)10(11,12)13/h5-6,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyOWGKVMRYZJPFSE-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.40
Rot. Bonds5

About 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789662) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789662
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1cc(CNC(C)(C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C10H14F3N3O2/c1-3-16-6-7(5-15-16)4-14-9(2,8(17)18)10(11,12)13/h5-6,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyOWGKVMRYZJPFSE-UHFFFAOYSA-N
XLogP1.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid
CID 79804266
3-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanamide
CID 104666922
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801031
2-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]propan-2-amine
CID 103700228
(1-ethylpyrazol-4-yl)methylurea
CID 131065199
2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790960
2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791391
1-[(1-ethylpyrazol-4-yl)methylamino]-2-methylbutan-2-ol
CID 63962764
1-(1-ethylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82721399
3-[(1-ethylpyrazol-4-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824895
2-methyl-2-[(1-propylpyrazol-4-yl)methylamino]propanamide
CID 103571495
2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788952

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789662) is 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCn1cc(CNC(C)(C(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is OWGKVMRYZJPFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-3-16-6-7(5-15-16)4-14-9(2,8(17)18)10(11,12)13/h5-6,14H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 265.23 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).