[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate

C6H6F3N3O2 — CID 68787226

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate
SMILESCn1cc(OC(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c1-12-2-3(14-5(10)13)4(11-12)6(7,8)9/h2H,1H3,(H2,10,13)
InChIKeyCGYDWZRGKRGAOR-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.90
Rot. Bonds1

About [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate

[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate (PubChem CID 68787226) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate
PubChem CID68787226
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate
SMILESCn1cc(OC(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c1-12-2-3(14-5(10)13)4(11-12)6(7,8)9/h2H,1H3,(H2,10,13)
InChIKeyCGYDWZRGKRGAOR-UHFFFAOYSA-N
XLogP0.90
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate (CID 68787226) is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate is Cn1cc(OC(N)=O)c(C(F)(F)F)n1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate?
The InChIKey is CGYDWZRGKRGAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-12-2-3(14-5(10)13)4(11-12)6(7,8)9/h2H,1H3,(H2,10,13).
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate?
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate has a molecular weight of 209.13 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate is sourced from PubChem (CID 68787226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).