2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate

C11H16F3N3O2 — CID 1489925

IUPAC2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCn1cc(NC(=O)OCC(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)6-19-9(18)15-7-5-17(4)16-8(7)11(12,13)14/h5H,6H2,1-4H3,(H,15,18)
InChIKeyHNSCQQQQLKGUFH-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.03
Rot. Bonds2

About 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate

2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 1489925) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID1489925
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCn1cc(NC(=O)OCC(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)6-19-9(18)15-7-5-17(4)16-8(7)11(12,13)14/h5H,6H2,1-4H3,(H,15,18)
InChIKeyHNSCQQQQLKGUFH-UHFFFAOYSA-N
XLogP3.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 1489925) is 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is Cn1cc(NC(=O)OCC(C)(C)C)c(C(F)(F)F)n1.
What is the InChIKey of 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is HNSCQQQQLKGUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-10(2,3)6-19-9(18)15-7-5-17(4)16-8(7)11(12,13)14/h5H,6H2,1-4H3,(H,15,18).
What are the key properties of 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 279.26 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 1489925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).