5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid

C14H14F3N5O3 — CID 120690365

IUPAC5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1C(NC(=O)c1cnc(C(=O)O)cn1)C(F)(F)F
InChIInChI=1S/C14H14F3N5O3/c1-6-10(7(2)22(3)21-6)11(14(15,16)17)20-12(23)8-4-19-9(5-18-8)13(24)25/h4-5,11H,1-3H3,(H,20,23)(H,24,25)
InChIKeyBHQHEFBTDFCSIU-UHFFFAOYSA-N
MW357.29 g/mol
LogP1.56
Rot. Bonds4

About 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid

5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120690365) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120690365
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Name5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1C(NC(=O)c1cnc(C(=O)O)cn1)C(F)(F)F
InChIInChI=1S/C14H14F3N5O3/c1-6-10(7(2)22(3)21-6)11(14(15,16)17)20-12(23)8-4-19-9(5-18-8)13(24)25/h4-5,11H,1-3H3,(H,20,23)(H,24,25)
InChIKeyBHQHEFBTDFCSIU-UHFFFAOYSA-N
XLogP1.56
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid (CID 120690365) is 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid is Cc1nn(C)c(C)c1C(NC(=O)c1cnc(C(=O)O)cn1)C(F)(F)F.
What is the InChIKey of 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is BHQHEFBTDFCSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-6-10(7(2)22(3)21-6)11(14(15,16)17)20-12(23)8-4-19-9(5-18-8)13(24)25/h4-5,11H,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 357.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120690365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).