tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate

C14H15FN2O2 — CID 167421559

IUPACtert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)9-4-5-11(12(15)6-9)10-7-16-17-8-10/h4-8H,1-3H3,(H,16,17)
InChIKeyRZCVHRNKSQFERL-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate

tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate (PubChem CID 167421559) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
PubChem CID167421559
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Nametert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)9-4-5-11(12(15)6-9)10-7-16-17-8-10/h4-8H,1-3H3,(H,16,17)
InChIKeyRZCVHRNKSQFERL-UHFFFAOYSA-N
XLogP3.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate?
The IUPAC name of tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate (CID 167421559) is tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate is CC(C)(C)OC(=O)c1ccc(-c2cn[nH]c2)c(F)c1.
What is the InChIKey of tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate?
The InChIKey is RZCVHRNKSQFERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)9-4-5-11(12(15)6-9)10-7-16-17-8-10/h4-8H,1-3H3,(H,16,17).
What are the key properties of tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate?
tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate has a molecular weight of 262.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 167421559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).