2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H11F3N4O2 — CID 79798360

IUPAC2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1C#N
InChIInChI=1S/C10H11F3N4O2/c1-5-6(4-14)7(17(3)16-5)15-9(2,8(18)19)10(11,12)13/h15H,1-3H3,(H,18,19)
InChIKeyKPUSPVLXEBLJGI-UHFFFAOYSA-N
MW276.22 g/mol
LogP1.42
Rot. Bonds3

About 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798360) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798360
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1C#N
InChIInChI=1S/C10H11F3N4O2/c1-5-6(4-14)7(17(3)16-5)15-9(2,8(18)19)10(11,12)13/h15H,1-3H3,(H,18,19)
InChIKeyKPUSPVLXEBLJGI-UHFFFAOYSA-N
XLogP1.42
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798360) is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KPUSPVLXEBLJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c1-5-6(4-14)7(17(3)16-5)15-9(2,8(18)19)10(11,12)13/h15H,1-3H3,(H,18,19).
What are the key properties of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 276.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).