ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate

C10H12F3N3O3 — CID 132586254

IUPACethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(n1cc(C(N)=O)cn1)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-2-19-8(17)3-7(10(11,12)13)16-5-6(4-15-16)9(14)18/h4-5,7H,2-3H2,1H3,(H2,14,18)
InChIKeyYTLPXZYMNNWXHX-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.04
Rot. Bonds5

About ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate

ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate (PubChem CID 132586254) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate
PubChem CID132586254
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Nameethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(n1cc(C(N)=O)cn1)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-2-19-8(17)3-7(10(11,12)13)16-5-6(4-15-16)9(14)18/h4-5,7H,2-3H2,1H3,(H2,14,18)
InChIKeyYTLPXZYMNNWXHX-UHFFFAOYSA-N
XLogP1.04
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate (CID 132586254) is ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate is CCOC(=O)CC(n1cc(C(N)=O)cn1)C(F)(F)F.
What is the InChIKey of ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate?
The InChIKey is YTLPXZYMNNWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-2-19-8(17)3-7(10(11,12)13)16-5-6(4-15-16)9(14)18/h4-5,7H,2-3H2,1H3,(H2,14,18).
What are the key properties of ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate?
ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate has a molecular weight of 279.22 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-carbamoylpyrazol-1-yl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 132586254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).