tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate

C18H22F3N3O3 — CID 168841708

IUPACtert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(C(F)(F)F)nn1-c1ccc(CO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3N3O3/c1-17(2,3)27-16(26)23(4)10-14-9-15(18(19,20)21)22-24(14)13-7-5-12(11-25)6-8-13/h5-9,25H,10-11H2,1-4H3
InChIKeyLOBROZJHFQBTFN-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate (PubChem CID 168841708) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate
PubChem CID168841708
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Nametert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(C(F)(F)F)nn1-c1ccc(CO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3N3O3/c1-17(2,3)27-16(26)23(4)10-14-9-15(18(19,20)21)22-24(14)13-7-5-12(11-25)6-8-13/h5-9,25H,10-11H2,1-4H3
InChIKeyLOBROZJHFQBTFN-UHFFFAOYSA-N
XLogP3.75
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate (CID 168841708) is tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate is CN(Cc1cc(C(F)(F)F)nn1-c1ccc(CO)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate?
The InChIKey is LOBROZJHFQBTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-17(2,3)27-16(26)23(4)10-14-9-15(18(19,20)21)22-24(14)13-7-5-12(11-25)6-8-13/h5-9,25H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate has a molecular weight of 385.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 168841708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).