3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid

C20H21FN4O3 — CID 134431281

IUPAC3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid
SMILESCCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(=O)O)cc3F)nn12
InChIInChI=1S/C20H21FN4O3/c1-4-13-10-17(20(28)24(2)3)22-18-11-16(23-25(13)18)14-7-5-12(9-15(14)21)6-8-19(26)27/h5,7,9-11H,4,6,8H2,1-3H3,(H,26,27)
InChIKeyFKNXHTIQZRECFP-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.82
Rot. Bonds6

About 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid

3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 134431281) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid
PubChem CID134431281
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid
SMILESCCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(=O)O)cc3F)nn12
InChIInChI=1S/C20H21FN4O3/c1-4-13-10-17(20(28)24(2)3)22-18-11-16(23-25(13)18)14-7-5-12(9-15(14)21)6-8-19(26)27/h5,7,9-11H,4,6,8H2,1-3H3,(H,26,27)
InChIKeyFKNXHTIQZRECFP-UHFFFAOYSA-N
XLogP2.82
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid (CID 134431281) is 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid is CCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(=O)O)cc3F)nn12.
What is the InChIKey of 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is FKNXHTIQZRECFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-4-13-10-17(20(28)24(2)3)22-18-11-16(23-25(13)18)14-7-5-12(9-15(14)21)6-8-19(26)27/h5,7,9-11H,4,6,8H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid?
3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 134431281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).