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

C9H12F3N3O2 — CID 146026751

IUPACtert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-6-5(4-13-15-6)9(10,11)12/h4H,1-3H3,(H2,13,14,15,16)
InChIKeyMVYPLYLDLWZNEL-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.78
Rot. Bonds1

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

tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate (PubChem CID 146026751) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate
PubChem CID146026751
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Nametert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-6-5(4-13-15-6)9(10,11)12/h4H,1-3H3,(H2,13,14,15,16)
InChIKeyMVYPLYLDLWZNEL-UHFFFAOYSA-N
XLogP2.78
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 1H-pyrazol-3-ylcarbamate
CID 57937381
ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
CID 135363351
tert-butyl N-(4-fluoro-1H-pyrazol-5-yl)carbamate
CID 141369905
ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane
CID 142460300
ethyl N-[4-(trifluoromethylsulfanyl)-1H-pyrazol-5-yl]carbamate
CID 154320449
pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
CID 163930291
Tert-butyl 5-amino-4-(trifluoromethyl)pyrazole-1-carboxylate
CID 168948958
N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]formamide
CID 174870762
tert-butyl N-(4-fluoro-1-methylpyrazol-3-yl)carbamate
CID 175506303
2,2,2-trifluoroethyl N-(4-methyl-1H-pyrazol-5-yl)carbamate
CID 104621854
2,2,2-trifluoroethyl N-(4-ethyl-1H-pyrazol-5-yl)carbamate
CID 104621860
tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107256073

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate (CID 146026751) is tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1[nH]ncc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate?
The InChIKey is MVYPLYLDLWZNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(2,3)17-7(16)14-6-5(4-13-15-6)9(10,11)12/h4H,1-3H3,(H2,13,14,15,16).
What are the key properties of tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate?
tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate has a molecular weight of 251.21 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 146026751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).