3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C17H18ClN3O4 — CID 56886942

IUPAC3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)Cc1ccc(O)c(Cl)c1)C2
InChIInChI=1S/C17H18ClN3O4/c18-14-7-11(1-3-15(14)22)8-16(23)20-5-6-21-13(10-20)9-12(19-21)2-4-17(24)25/h1,3,7,9,22H,2,4-6,8,10H2,(H,24,25)
InChIKeyFHDCGMBMAIJGNJ-UHFFFAOYSA-N
MW363.80 g/mol
LogP1.84
Rot. Bonds5

About 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 56886942) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID56886942
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)Cc1ccc(O)c(Cl)c1)C2
InChIInChI=1S/C17H18ClN3O4/c18-14-7-11(1-3-15(14)22)8-16(23)20-5-6-21-13(10-20)9-12(19-21)2-4-17(24)25/h1,3,7,9,22H,2,4-6,8,10H2,(H,24,25)
InChIKeyFHDCGMBMAIJGNJ-UHFFFAOYSA-N
XLogP1.84
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 56886942) is 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCN(C(=O)Cc1ccc(O)c(Cl)c1)C2.
What is the InChIKey of 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is FHDCGMBMAIJGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c18-14-7-11(1-3-15(14)22)8-16(23)20-5-6-21-13(10-20)9-12(19-21)2-4-17(24)25/h1,3,7,9,22H,2,4-6,8,10H2,(H,24,25).
What are the key properties of 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 363.80 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 56886942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).