(3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate

C6H4F3N3O3 — CID 146279394

IUPAC(3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate
SMILESNC(=O)C1(OC(=O)C(F)(F)F)C=CN=N1
InChIInChI=1S/C6H4F3N3O3/c7-6(8,9)4(14)15-5(3(10)13)1-2-11-12-5/h1-2H,(H2,10,13)
InChIKeyHCTPSAPXOJVYTJ-UHFFFAOYSA-N
MW223.11 g/mol
LogP0.25
Rot. Bonds2

About (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate

(3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate (PubChem CID 146279394) has the molecular formula C6H4F3N3O3 and a molecular weight of 223.11 g/mol. Its IUPAC name is (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate
PubChem CID146279394
Molecular FormulaC6H4F3N3O3
Molecular Weight223.11 g/mol
Exact Mass223.02
IUPAC Name(3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate
SMILESNC(=O)C1(OC(=O)C(F)(F)F)C=CN=N1
InChIInChI=1S/C6H4F3N3O3/c7-6(8,9)4(14)15-5(3(10)13)1-2-11-12-5/h1-2H,(H2,10,13)
InChIKeyHCTPSAPXOJVYTJ-UHFFFAOYSA-N
XLogP0.25
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate (CID 146279394) is (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate is NC(=O)C1(OC(=O)C(F)(F)F)C=CN=N1.
What is the InChIKey of (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is HCTPSAPXOJVYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O3/c7-6(8,9)4(14)15-5(3(10)13)1-2-11-12-5/h1-2H,(H2,10,13).
What are the key properties of (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate?
(3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 223.11 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylpyrazol-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 146279394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).