2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate

C12H18F3N3O2 — CID 90853525

IUPAC2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate
SMILESCn1cc(C(F)(F)F)c(CCOC(=O)NC(C)(C)C)n1
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)16-10(19)20-6-5-9-8(12(13,14)15)7-18(4)17-9/h7H,5-6H2,1-4H3,(H,16,19)
InChIKeyMKKFNLFYASZCNS-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.51
Rot. Bonds3

About 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate

2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate (PubChem CID 90853525) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate
PubChem CID90853525
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate
SMILESCn1cc(C(F)(F)F)c(CCOC(=O)NC(C)(C)C)n1
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)16-10(19)20-6-5-9-8(12(13,14)15)7-18(4)17-9/h7H,5-6H2,1-4H3,(H,16,19)
InChIKeyMKKFNLFYASZCNS-UHFFFAOYSA-N
XLogP2.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate (CID 90853525) is 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate is Cn1cc(C(F)(F)F)c(CCOC(=O)NC(C)(C)C)n1.
What is the InChIKey of 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate?
The InChIKey is MKKFNLFYASZCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-11(2,3)16-10(19)20-6-5-9-8(12(13,14)15)7-18(4)17-9/h7H,5-6H2,1-4H3,(H,16,19).
What are the key properties of 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate?
2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate has a molecular weight of 293.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 90853525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).