3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate

C23H20F2N4O4 — CID 162091971

IUPAC3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cnn(C)c2)c(F)c1.Cn1cc(-c2ccc(C(=O)O)cc2F)cn1
InChIInChI=1S/C12H11FN2O2.C11H9FN2O2/c1-15-7-9(6-14-15)10-4-3-8(5-11(10)13)12(16)17-2;1-14-6-8(5-13-14)9-3-2-7(11(15)16)4-10(9)12/h3-7H,1-2H3;2-6H,1H3,(H,15,16)
InChIKeyZDSVWLMNHOOHPL-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.94
Rot. Bonds4

About 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate

3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate (PubChem CID 162091971) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Name3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
PubChem CID162091971
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cnn(C)c2)c(F)c1.Cn1cc(-c2ccc(C(=O)O)cc2F)cn1
InChIInChI=1S/C12H11FN2O2.C11H9FN2O2/c1-15-7-9(6-14-15)10-4-3-8(5-11(10)13)12(16)17-2;1-14-6-8(5-13-14)9-3-2-7(11(15)16)4-10(9)12/h3-7H,1-2H3;2-6H,1H3,(H,15,16)
InChIKeyZDSVWLMNHOOHPL-UHFFFAOYSA-N
XLogP3.94
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate?
The IUPAC name of 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate (CID 162091971) is 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate.
What is the SMILES notation for 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate?
The canonical SMILES for 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate is COC(=O)c1ccc(-c2cnn(C)c2)c(F)c1.Cn1cc(-c2ccc(C(=O)O)cc2F)cn1.
What is the InChIKey of 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate?
The InChIKey is ZDSVWLMNHOOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2.C11H9FN2O2/c1-15-7-9(6-14-15)10-4-3-8(5-11(10)13)12(16)17-2;1-14-6-8(5-13-14)9-3-2-7(11(15)16)4-10(9)12/h3-7H,1-2H3;2-6H,1H3,(H,15,16).
What are the key properties of 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate?
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate has a molecular weight of 454.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate is sourced from PubChem (CID 162091971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).