2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate

C9H12F3N3O2 — CID 60705801

IUPAC2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate
SMILESCc1nn(C)c(C)c1NC(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-5-7(6(2)15(3)14-5)13-8(16)17-4-9(10,11)12/h4H2,1-3H3,(H,13,16)
InChIKeyINKMDYVKXUPRHR-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.15
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate

2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate (PubChem CID 60705801) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate
PubChem CID60705801
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate
SMILESCc1nn(C)c(C)c1NC(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-5-7(6(2)15(3)14-5)13-8(16)17-4-9(10,11)12/h4H2,1-3H3,(H,13,16)
InChIKeyINKMDYVKXUPRHR-UHFFFAOYSA-N
XLogP2.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate (CID 60705801) is 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate is Cc1nn(C)c(C)c1NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate?
The InChIKey is INKMDYVKXUPRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5-7(6(2)15(3)14-5)13-8(16)17-4-9(10,11)12/h4H2,1-3H3,(H,13,16).
What are the key properties of 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate?
2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate has a molecular weight of 251.21 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(1,3,5-trimethylpyrazol-4-yl)carbamate is sourced from PubChem (CID 60705801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).