methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate

C17H21FN2O3 — CID 167398064

IUPACmethyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cn2ccc(C(C)(C)C)n2)c(F)cc1OC
InChIInChI=1S/C17H21FN2O3/c1-17(2,3)15-6-7-20(19-15)10-11-8-12(16(21)23-5)14(22-4)9-13(11)18/h6-9H,10H2,1-5H3
InChIKeyXXWORZJMHYLXBF-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.16
Rot. Bonds4

About methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate

methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate (PubChem CID 167398064) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate
PubChem CID167398064
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Namemethyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cn2ccc(C(C)(C)C)n2)c(F)cc1OC
InChIInChI=1S/C17H21FN2O3/c1-17(2,3)15-6-7-20(19-15)10-11-8-12(16(21)23-5)14(22-4)9-13(11)18/h6-9H,10H2,1-5H3
InChIKeyXXWORZJMHYLXBF-UHFFFAOYSA-N
XLogP3.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate?
The IUPAC name of methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate (CID 167398064) is methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate?
The canonical SMILES for methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate is COC(=O)c1cc(Cn2ccc(C(C)(C)C)n2)c(F)cc1OC.
What is the InChIKey of methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate?
The InChIKey is XXWORZJMHYLXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-17(2,3)15-6-7-20(19-15)10-11-8-12(16(21)23-5)14(22-4)9-13(11)18/h6-9H,10H2,1-5H3.
What are the key properties of methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate?
methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate has a molecular weight of 320.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate is sourced from PubChem (CID 167398064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).