tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate

C16H18F3N3O2 — CID 42685568

IUPACtert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
SMILESCc1c(N)c(-c2cccc(C(F)(F)F)c2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18F3N3O2/c1-9-12(20)13(21-22(9)14(23)24-15(2,3)4)10-6-5-7-11(8-10)16(17,18)19/h5-8H,20H2,1-4H3
InChIKeyZVQOWQRUAOIUNF-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate

tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate (PubChem CID 42685568) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
PubChem CID42685568
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
SMILESCc1c(N)c(-c2cccc(C(F)(F)F)c2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18F3N3O2/c1-9-12(20)13(21-22(9)14(23)24-15(2,3)4)10-6-5-7-11(8-10)16(17,18)19/h5-8H,20H2,1-4H3
InChIKeyZVQOWQRUAOIUNF-UHFFFAOYSA-N
XLogP4.24
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate (CID 42685568) is tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate is Cc1c(N)c(-c2cccc(C(F)(F)F)c2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The InChIKey is ZVQOWQRUAOIUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-9-12(20)13(21-22(9)14(23)24-15(2,3)4)10-6-5-7-11(8-10)16(17,18)19/h5-8H,20H2,1-4H3.
What are the key properties of tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 42685568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).