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

C10H14F3N3O2 — CID 135346195

IUPACtert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-9(2,3)18-8(17)14-4-6-5-15-16-7(6)10(11,12)13/h5H,4H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPMDWJOOVBDAUON-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.45
Rot. Bonds2

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

tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate (PubChem CID 135346195) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate
PubChem CID135346195
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Nametert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-9(2,3)18-8(17)14-4-6-5-15-16-7(6)10(11,12)13/h5H,4H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPMDWJOOVBDAUON-UHFFFAOYSA-N
XLogP2.45
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1H-pyrazol-3-ylmethyl)carbamate
CID 61283348
tert-butyl N-[1-(1H-pyrazol-4-yl)ethyl]carbamate
CID 103854077
tert-butyl N-[2-ethyl-2-[(4-methyl-1H-pyrazol-5-yl)methylamino]butyl]carbamate
CID 137982710
(2R)-3,3,3-trifluoro-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 164642527
[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid
CID 135346773
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252490
2,2,2-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 61021666
2,2,2-trifluoroethyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
CID 61067496
4,4,4-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 65711586
methyl N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]carbamate
CID 100989961
3,3,3-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)propanamide
CID 103310272
2,2-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 103514033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate (CID 135346195) is tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate?
The InChIKey is PMDWJOOVBDAUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-9(2,3)18-8(17)14-4-6-5-15-16-7(6)10(11,12)13/h5H,4H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate has a molecular weight of 265.23 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 135346195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).