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

C17H17ClFN3O3 — CID 56894048

IUPAC3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)Cc1ccc(F)cc1Cl)C2
InChIInChI=1S/C17H17ClFN3O3/c18-15-8-12(19)2-1-11(15)7-16(23)21-5-6-22-14(10-21)9-13(20-22)3-4-17(24)25/h1-2,8-9H,3-7,10H2,(H,24,25)
InChIKeyHZAWNJZIFIHTIA-UHFFFAOYSA-N
MW365.79 g/mol
LogP2.28
Rot. Bonds5

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

3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 56894048) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID56894048
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC Name3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)Cc1ccc(F)cc1Cl)C2
InChIInChI=1S/C17H17ClFN3O3/c18-15-8-12(19)2-1-11(15)7-16(23)21-5-6-22-14(10-21)9-13(20-22)3-4-17(24)25/h1-2,8-9H,3-7,10H2,(H,24,25)
InChIKeyHZAWNJZIFIHTIA-UHFFFAOYSA-N
XLogP2.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 56894048) is 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCN(C(=O)Cc1ccc(F)cc1Cl)C2.
What is the InChIKey of 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is HZAWNJZIFIHTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c18-15-8-12(19)2-1-11(15)7-16(23)21-5-6-22-14(10-21)9-13(20-22)3-4-17(24)25/h1-2,8-9H,3-7,10H2,(H,24,25).
What are the key properties of 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 365.79 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 56894048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).