1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid

C8H8F3N3O3 — CID 110481236

IUPAC1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H8F3N3O3/c1-3-4(6(15)16)5(14(2)13-3)12-7(17)8(9,10)11/h1-2H3,(H,12,17)(H,15,16)
InChIKeyINAWDOBCPLKVNR-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.93
Rot. Bonds2

About 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid (PubChem CID 110481236) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid
PubChem CID110481236
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H8F3N3O3/c1-3-4(6(15)16)5(14(2)13-3)12-7(17)8(9,10)11/h1-2H3,(H,12,17)(H,15,16)
InChIKeyINAWDOBCPLKVNR-UHFFFAOYSA-N
XLogP0.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid (CID 110481236) is 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid is Cc1nn(C)c(NC(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid?
The InChIKey is INAWDOBCPLKVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c1-3-4(6(15)16)5(14(2)13-3)12-7(17)8(9,10)11/h1-2H3,(H,12,17)(H,15,16).
What are the key properties of 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid has a molecular weight of 251.16 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 110481236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).