3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid

C21H20FN3O5 — CID 59864238

IUPAC3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid
SMILESCC(C)Oc1cc(Oc2ccc(C(=O)O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C21H20FN3O5/c1-12(2)29-15-8-14(20(26)23-19-6-7-25(3)24-19)9-16(11-15)30-18-5-4-13(21(27)28)10-17(18)22/h4-12H,1-3H3,(H,27,28)(H,23,24,26)
InChIKeyMWBKFICUTXBNEG-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.09
Rot. Bonds7

About 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid

3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid (PubChem CID 59864238) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid
PubChem CID59864238
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid
SMILESCC(C)Oc1cc(Oc2ccc(C(=O)O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C21H20FN3O5/c1-12(2)29-15-8-14(20(26)23-19-6-7-25(3)24-19)9-16(11-15)30-18-5-4-13(21(27)28)10-17(18)22/h4-12H,1-3H3,(H,27,28)(H,23,24,26)
InChIKeyMWBKFICUTXBNEG-UHFFFAOYSA-N
XLogP4.09
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 73046278
[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid
CID 58528963
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025389
3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025383
4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide
CID 89224100
N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 11547783
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59374418
2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid
CID 174489068
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid
CID 59127139

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid (CID 59864238) is 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid is CC(C)Oc1cc(Oc2ccc(C(=O)O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid?
The InChIKey is MWBKFICUTXBNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-12(2)29-15-8-14(20(26)23-19-6-7-25(3)24-19)9-16(11-15)30-18-5-4-13(21(27)28)10-17(18)22/h4-12H,1-3H3,(H,27,28)(H,23,24,26).
What are the key properties of 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid?
3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid has a molecular weight of 413.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid is sourced from PubChem (CID 59864238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).