tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate

C10H14F3N3O2 — CID 169179931

IUPACtert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
SMILESCn1nc(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-9(2,3)18-8(17)14-7-5-6(10(11,12)13)16(4)15-7/h5H,1-4H3,(H,14,15,17)
InChIKeyUJLHMYYXPPRZKQ-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate

tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate (PubChem CID 169179931) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
PubChem CID169179931
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Nametert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
SMILESCn1nc(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-9(2,3)18-8(17)14-7-5-6(10(11,12)13)16(4)15-7/h5H,1-4H3,(H,14,15,17)
InChIKeyUJLHMYYXPPRZKQ-UHFFFAOYSA-N
XLogP2.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate
CID 56972293
tert-butyl 3-amino-5-methyl-1H-pyrazole-1-carboxylate
CID 11321537
2,2,2-trifluoroethyl N-(1,5-dimethyl-1H-pyrazol-3-yl)carbamate
CID 129912647
N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
CID 59492320
prop-1-en-2-yl N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 66728821
[5-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid
CID 71150272
(4-fluoro-2,5-dimethyl-2H-pyrazol-3-yl)-carbamic acid tert-butyl ester
CID 86703156
tert-butyl N-[1-amino-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate
CID 90796907
[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 90809414
[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid
CID 91480610
[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamic acid
CID 117697827
[3-(Difluoromethyl)-1-methylpyrazol-5-yl]carbamic acid
CID 117775416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate (CID 169179931) is tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate is Cn1nc(NC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate?
The InChIKey is UJLHMYYXPPRZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-9(2,3)18-8(17)14-7-5-6(10(11,12)13)16(4)15-7/h5H,1-4H3,(H,14,15,17).
What are the key properties of tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate?
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate has a molecular weight of 265.23 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 169179931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).