5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

C23H24N6O4 — CID 165112592

IUPAC5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESO=C(O)c1cnn2c1CN(C(=O)c1cccc(COc3ccc(C4CCNN4)nc3)c1)CC2
InChIInChI=1S/C23H24N6O4/c30-22(28-8-9-29-21(13-28)18(12-26-29)23(31)32)16-3-1-2-15(10-16)14-33-17-4-5-19(24-11-17)20-6-7-25-27-20/h1-5,10-12,20,25,27H,6-9,13-14H2,(H,31,32)
InChIKeyHTSNPLNJLWSOSV-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.75
Rot. Bonds6

About 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 165112592) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID165112592
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESO=C(O)c1cnn2c1CN(C(=O)c1cccc(COc3ccc(C4CCNN4)nc3)c1)CC2
InChIInChI=1S/C23H24N6O4/c30-22(28-8-9-29-21(13-28)18(12-26-29)23(31)32)16-3-1-2-15(10-16)14-33-17-4-5-19(24-11-17)20-6-7-25-27-20/h1-5,10-12,20,25,27H,6-9,13-14H2,(H,31,32)
InChIKeyHTSNPLNJLWSOSV-UHFFFAOYSA-N
XLogP1.75
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 165112592) is 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is O=C(O)c1cnn2c1CN(C(=O)c1cccc(COc3ccc(C4CCNN4)nc3)c1)CC2.
What is the InChIKey of 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is HTSNPLNJLWSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c30-22(28-8-9-29-21(13-28)18(12-26-29)23(31)32)16-3-1-2-15(10-16)14-33-17-4-5-19(24-11-17)20-6-7-25-27-20/h1-5,10-12,20,25,27H,6-9,13-14H2,(H,31,32).
What are the key properties of 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 165112592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).