tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate

C12H18F3N3O2 — CID 169213380

IUPACtert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)n1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-7(2)18-9(12(13,14)15)8(6-16-18)17-10(19)20-11(3,4)5/h6-7H,1-5H3,(H,17,19)
InChIKeyUKENSYDHQAPCLB-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 169213380) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID169213380
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)n1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-7(2)18-9(12(13,14)15)8(6-16-18)17-10(19)20-11(3,4)5/h6-7H,1-5H3,(H,17,19)
InChIKeyUKENSYDHQAPCLB-UHFFFAOYSA-N
XLogP3.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 169213380) is tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)n1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is UKENSYDHQAPCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-7(2)18-9(12(13,14)15)8(6-16-18)17-10(19)20-11(3,4)5/h6-7H,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 293.29 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 169213380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).