tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate

C17H26F3N3O2 — CID 90794819

IUPACtert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate
SMILESCc1cc(C(F)(F)F)n(CC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H26F3N3O2/c1-11-9-14(17(18,19)20)23(22-11)10-12-5-7-13(8-6-12)21-15(24)25-16(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,21,24)
InChIKeyQKNSLCLGDPYGCE-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 90794819) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate
PubChem CID90794819
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate
SMILESCc1cc(C(F)(F)F)n(CC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H26F3N3O2/c1-11-9-14(17(18,19)20)23(22-11)10-12-5-7-13(8-6-12)21-15(24)25-16(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,21,24)
InChIKeyQKNSLCLGDPYGCE-UHFFFAOYSA-N
XLogP4.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate (CID 90794819) is tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate is Cc1cc(C(F)(F)F)n(CC2CCC(NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is QKNSLCLGDPYGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-11-9-14(17(18,19)20)23(22-11)10-12-5-7-13(8-6-12)21-15(24)25-16(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 361.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 90794819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).