tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate

C16H21F8N5O2 — CID 130234936

IUPACtert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate
SMILESC/N=C/N(c1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1C)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F8N5O2/c1-8(26-12(30)31-13(2,3)4)29(7-25-5)11-9(15(19,20)21)10(27-28(11)6)14(17,18)16(22,23)24/h7-8H,1-6H3,(H,26,30)/b25-7+
InChIKeyMYRBBEZQKHAXSB-JRXWSOMVSA-N
MW467.36 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate

tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate (PubChem CID 130234936) has the molecular formula C16H21F8N5O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate
PubChem CID130234936
Molecular FormulaC16H21F8N5O2
Molecular Weight467.36 g/mol
Exact Mass467.16
IUPAC Nametert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate
SMILESC/N=C/N(c1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1C)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F8N5O2/c1-8(26-12(30)31-13(2,3)4)29(7-25-5)11-9(15(19,20)21)10(27-28(11)6)14(17,18)16(22,23)24/h7-8H,1-6H3,(H,26,30)/b25-7+
InChIKeyMYRBBEZQKHAXSB-JRXWSOMVSA-N
XLogP4.43
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate (CID 130234936) is tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate is C/N=C/N(c1c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn1C)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate?
The InChIKey is MYRBBEZQKHAXSB-JRXWSOMVSA-N. The full InChI is InChI=1S/C16H21F8N5O2/c1-8(26-12(30)31-13(2,3)4)29(7-25-5)11-9(15(19,20)21)10(27-28(11)6)14(17,18)16(22,23)24/h7-8H,1-6H3,(H,26,30)/b25-7+.
What are the key properties of tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate?
tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate has a molecular weight of 467.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[methyliminomethyl-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]amino]ethyl]carbamate is sourced from PubChem (CID 130234936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).