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

C14H14ClF3N4O2 — CID 158296335

IUPACtert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)cn1
InChIInChI=1S/C14H14ClF3N4O2/c1-13(2,3)24-12(23)22-7-8(5-20-22)4-10-19-6-9(11(15)21-10)14(16,17)18/h5-7H,4H2,1-3H3
InChIKeyCLKCBKHJEYHGJM-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.72
Rot. Bonds2

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

tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate (PubChem CID 158296335) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate
PubChem CID158296335
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Nametert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)cn1
InChIInChI=1S/C14H14ClF3N4O2/c1-13(2,3)24-12(23)22-7-8(5-20-22)4-10-19-6-9(11(15)21-10)14(16,17)18/h5-7H,4H2,1-3H3
InChIKeyCLKCBKHJEYHGJM-UHFFFAOYSA-N
XLogP3.72
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate (CID 158296335) is tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)cn1.
What is the InChIKey of tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate?
The InChIKey is CLKCBKHJEYHGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2/c1-13(2,3)24-12(23)22-7-8(5-20-22)4-10-19-6-9(11(15)21-10)14(16,17)18/h5-7H,4H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate?
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate has a molecular weight of 362.74 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazole-1-carboxylate is sourced from PubChem (CID 158296335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).