(1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid

C7H8F3N3O4 — CID 175110067

IUPAC(1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid
SMILESCn1cc(OC(N)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7N3O2.C2HF3O2/c1-8-3-4(2-7-8)10-5(6)9;3-2(4,5)1(6)7/h2-3H,1H3,(H2,6,9);(H,6,7)
InChIKeyLGGMCWNHWZFYRK-UHFFFAOYSA-N
MW255.15 g/mol
LogP0.51
Rot. Bonds1

About (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid

(1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid (PubChem CID 175110067) has the molecular formula C7H8F3N3O4 and a molecular weight of 255.15 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid
PubChem CID175110067
Molecular FormulaC7H8F3N3O4
Molecular Weight255.15 g/mol
Exact Mass255.05
IUPAC Name(1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid
SMILESCn1cc(OC(N)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7N3O2.C2HF3O2/c1-8-3-4(2-7-8)10-5(6)9;3-2(4,5)1(6)7/h2-3H,1H3,(H2,6,9);(H,6,7)
InChIKeyLGGMCWNHWZFYRK-UHFFFAOYSA-N
XLogP0.51
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid (CID 175110067) is (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid is Cn1cc(OC(N)=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LGGMCWNHWZFYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2.C2HF3O2/c1-8-3-4(2-7-8)10-5(6)9;3-2(4,5)1(6)7/h2-3H,1H3,(H2,6,9);(H,6,7).
What are the key properties of (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid?
(1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 255.15 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl) carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175110067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).