tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate

C13H13ClF3N5O2 — CID 86712334

IUPACtert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)cn1
InChIInChI=1S/C13H13ClF3N5O2/c1-12(2,3)24-11(23)22-6-7(4-19-22)20-10-18-5-8(9(14)21-10)13(15,16)17/h4-6H,1-3H3,(H,18,20,21)
InChIKeyXFVDZTWQXXACHT-UHFFFAOYSA-N
MW363.73 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate

tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate (PubChem CID 86712334) has the molecular formula C13H13ClF3N5O2 and a molecular weight of 363.73 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
PubChem CID86712334
Molecular FormulaC13H13ClF3N5O2
Molecular Weight363.73 g/mol
Exact Mass363.07
IUPAC Nametert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)cn1
InChIInChI=1S/C13H13ClF3N5O2/c1-12(2,3)24-11(23)22-6-7(4-19-22)20-10-18-5-8(9(14)21-10)13(15,16)17/h4-6H,1-3H3,(H,18,20,21)
InChIKeyXFVDZTWQXXACHT-UHFFFAOYSA-N
XLogP3.87
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate (CID 86712334) is tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)cn1.
What is the InChIKey of tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The InChIKey is XFVDZTWQXXACHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O2/c1-12(2,3)24-11(23)22-6-7(4-19-22)20-10-18-5-8(9(14)21-10)13(15,16)17/h4-6H,1-3H3,(H,18,20,21).
What are the key properties of tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate has a molecular weight of 363.73 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 86712334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).