tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate

C12H16F3N3O2 — CID 177221033

IUPACtert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnn1C1(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N3O2/c1-10(2,3)20-9(19)17-8-4-7-16-18(8)11(5-6-11)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,19)
InChIKeyJBTFPJZBFQTSGH-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate

tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate (PubChem CID 177221033) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate
PubChem CID177221033
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nametert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnn1C1(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N3O2/c1-10(2,3)20-9(19)17-8-4-7-16-18(8)11(5-6-11)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,19)
InChIKeyJBTFPJZBFQTSGH-UHFFFAOYSA-N
XLogP3.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate (CID 177221033) is tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1ccnn1C1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate?
The InChIKey is JBTFPJZBFQTSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-10(2,3)20-9(19)17-8-4-7-16-18(8)11(5-6-11)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate?
tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 177221033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).