2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

C9H12F3N3O2 — CID 64975196

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCc1n[nH]c(C)c1C(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3N3O2/c1-4-6(5(2)15-14-4)7(8(16)17)13-3-9(10,11)12/h7,13H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFTDCMSOPKTTYTE-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.30
Rot. Bonds4

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 64975196) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID64975196
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCc1n[nH]c(C)c1C(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3N3O2/c1-4-6(5(2)15-14-4)7(8(16)17)13-3-9(10,11)12/h7,13H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFTDCMSOPKTTYTE-UHFFFAOYSA-N
XLogP1.30
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 64975196) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is Cc1n[nH]c(C)c1C(NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is FTDCMSOPKTTYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-4-6(5(2)15-14-4)7(8(16)17)13-3-9(10,11)12/h7,13H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 251.21 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 64975196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).