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

C16H18F3N3O2 — CID 139473411

IUPACtert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)22(4)21-12/h5-9H,1-4H3,(H,20,23)
InChIKeyJFIGDRQJYMUBSA-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.45
Rot. Bonds2

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

tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate (PubChem CID 139473411) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
PubChem CID139473411
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Nametert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)22(4)21-12/h5-9H,1-4H3,(H,20,23)
InChIKeyJFIGDRQJYMUBSA-UHFFFAOYSA-N
XLogP4.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.45
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-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate (CID 139473411) is tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate is Cn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate?
The InChIKey is JFIGDRQJYMUBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)20-11-7-5-10(6-8-11)12-9-13(16(17,18)19)22(4)21-12/h5-9H,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate?
tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate has a molecular weight of 341.33 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 139473411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).