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

C14H14F3N3O4 — CID 129467966

IUPAC5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid
SMILESCc1nn(C)c(C)c1[C@H](NC(=O)c1ccc(C(=O)O)o1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O4/c1-6-10(7(2)20(3)19-6)11(14(15,16)17)18-12(21)8-4-5-9(24-8)13(22)23/h4-5,11H,1-3H3,(H,18,21)(H,22,23)/t11-/m0/s1
InChIKeyOIDDVUAERVQZLO-NSHDSACASA-N
MW345.28 g/mol
LogP2.36
Rot. Bonds4

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

5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid (PubChem CID 129467966) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid
PubChem CID129467966
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid
SMILESCc1nn(C)c(C)c1[C@H](NC(=O)c1ccc(C(=O)O)o1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O4/c1-6-10(7(2)20(3)19-6)11(14(15,16)17)18-12(21)8-4-5-9(24-8)13(22)23/h4-5,11H,1-3H3,(H,18,21)(H,22,23)/t11-/m0/s1
InChIKeyOIDDVUAERVQZLO-NSHDSACASA-N
XLogP2.36
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid (CID 129467966) is 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid is Cc1nn(C)c(C)c1[C@H](NC(=O)c1ccc(C(=O)O)o1)C(F)(F)F.
What is the InChIKey of 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid?
The InChIKey is OIDDVUAERVQZLO-NSHDSACASA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-6-10(7(2)20(3)19-6)11(14(15,16)17)18-12(21)8-4-5-9(24-8)13(22)23/h4-5,11H,1-3H3,(H,18,21)(H,22,23)/t11-/m0/s1.
What are the key properties of 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid?
5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid has a molecular weight of 345.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 129467966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).