tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate

C13H15FN4O2 — CID 130298548

IUPACtert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate
SMILESCn1cc(-c2ncc(F)cn2)c(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H15FN4O2/c1-13(2,3)20-12(19)10-9(7-18(4)17-10)11-15-5-8(14)6-16-11/h5-7H,1-4H3
InChIKeyFGNWFRYQVOSFND-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate

tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate (PubChem CID 130298548) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate
PubChem CID130298548
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Nametert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate
SMILESCn1cc(-c2ncc(F)cn2)c(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H15FN4O2/c1-13(2,3)20-12(19)10-9(7-18(4)17-10)11-15-5-8(14)6-16-11/h5-7H,1-4H3
InChIKeyFGNWFRYQVOSFND-UHFFFAOYSA-N
XLogP1.97
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate (CID 130298548) is tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate is Cn1cc(-c2ncc(F)cn2)c(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate?
The InChIKey is FGNWFRYQVOSFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-13(2,3)20-12(19)10-9(7-18(4)17-10)11-15-5-8(14)6-16-11/h5-7H,1-4H3.
What are the key properties of tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate?
tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate has a molecular weight of 278.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoropyrimidin-2-yl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 130298548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).