1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid

C13H14F3N5O3 — CID 17024061

IUPAC1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)Nc1cnn(C)c1C(=O)O
InChIInChI=1S/C13H14F3N5O3/c1-7-5-9(13(14,15)16)19-21(7)4-3-10(22)18-8-6-17-20(2)11(8)12(23)24/h5-6H,3-4H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyWTQVEFZDRRWCLD-UHFFFAOYSA-N
MW345.28 g/mol
LogP1.67
Rot. Bonds5

About 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid

1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid (PubChem CID 17024061) has the molecular formula C13H14F3N5O3 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid
PubChem CID17024061
Molecular FormulaC13H14F3N5O3
Molecular Weight345.28 g/mol
Exact Mass345.10
IUPAC Name1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)Nc1cnn(C)c1C(=O)O
InChIInChI=1S/C13H14F3N5O3/c1-7-5-9(13(14,15)16)19-21(7)4-3-10(22)18-8-6-17-20(2)11(8)12(23)24/h5-6H,3-4H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyWTQVEFZDRRWCLD-UHFFFAOYSA-N
XLogP1.67
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid (CID 17024061) is 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid is Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1cnn(C)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid?
The InChIKey is WTQVEFZDRRWCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3/c1-7-5-9(13(14,15)16)19-21(7)4-3-10(22)18-8-6-17-20(2)11(8)12(23)24/h5-6H,3-4H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid?
1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid has a molecular weight of 345.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylic acid is sourced from PubChem (CID 17024061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).