4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid

C17H19FN2O5 — CID 163395287

IUPAC4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid
SMILESCOc1cc(F)c(Cn2ccc(C(=O)OC(C)(C)C)n2)cc1C(=O)O
InChIInChI=1S/C17H19FN2O5/c1-17(2,3)25-16(23)13-5-6-20(19-13)9-10-7-11(15(21)22)14(24-4)8-12(10)18/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyWPBWOKZPSAFLQH-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.73
Rot. Bonds5

About 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid

4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 163395287) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID163395287
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid
SMILESCOc1cc(F)c(Cn2ccc(C(=O)OC(C)(C)C)n2)cc1C(=O)O
InChIInChI=1S/C17H19FN2O5/c1-17(2,3)25-16(23)13-5-6-20(19-13)9-10-7-11(15(21)22)14(24-4)8-12(10)18/h5-8H,9H2,1-4H3,(H,21,22)
InChIKeyWPBWOKZPSAFLQH-UHFFFAOYSA-N
XLogP2.73
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid (CID 163395287) is 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid is COc1cc(F)c(Cn2ccc(C(=O)OC(C)(C)C)n2)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is WPBWOKZPSAFLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-17(2,3)25-16(23)13-5-6-20(19-13)9-10-7-11(15(21)22)14(24-4)8-12(10)18/h5-8H,9H2,1-4H3,(H,21,22).
What are the key properties of 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid?
4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 350.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 163395287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).