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

C17H26F3N3O2 — CID 67185086

IUPACtert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid
SMILESCc1cc(C(F)(F)F)nn1CC1CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C17H26F3N3O2/c1-11-9-14(17(18,19)20)21-22(11)10-12-5-7-13(8-6-12)23(15(24)25)16(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,24,25)
InChIKeyAHLMFBHPPBXTKD-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.55
Rot. Bonds3

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

tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid (PubChem CID 67185086) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid
PubChem CID67185086
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Nametert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid
SMILESCc1cc(C(F)(F)F)nn1CC1CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C17H26F3N3O2/c1-11-9-14(17(18,19)20)21-22(11)10-12-5-7-13(8-6-12)23(15(24)25)16(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,24,25)
InChIKeyAHLMFBHPPBXTKD-UHFFFAOYSA-N
XLogP4.55
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid (CID 67185086) is tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid is Cc1cc(C(F)(F)F)nn1CC1CCC(N(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid?
The InChIKey is AHLMFBHPPBXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-11-9-14(17(18,19)20)21-22(11)10-12-5-7-13(8-6-12)23(15(24)25)16(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid?
tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid has a molecular weight of 361.41 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 67185086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).