3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid

C25H29N5O5 — CID 10367832

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIInChI=1S/C25H29N5O5/c1-29-9-8-26-25-20(29)5-4-18(27-25)7-10-33-23-14-19(28-30(23)2)11-17(13-24(31)32)16-3-6-21-22(12-16)35-15-34-21/h3-6,12,14,17H,7-11,13,15H2,1-2H3,(H,26,27)(H,31,32)
InChIKeyQXAYHAXWXRCLTG-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.83
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10367832) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10367832
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIInChI=1S/C25H29N5O5/c1-29-9-8-26-25-20(29)5-4-18(27-25)7-10-33-23-14-19(28-30(23)2)11-17(13-24(31)32)16-3-6-21-22(12-16)35-15-34-21/h3-6,12,14,17H,7-11,13,15H2,1-2H3,(H,26,27)(H,31,32)
InChIKeyQXAYHAXWXRCLTG-UHFFFAOYSA-N
XLogP2.83
TPSA110.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 10367832) is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid is CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is QXAYHAXWXRCLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-29-9-8-26-25-20(29)5-4-18(27-25)7-10-33-23-14-19(28-30(23)2)11-17(13-24(31)32)16-3-6-21-22(12-16)35-15-34-21/h3-6,12,14,17H,7-11,13,15H2,1-2H3,(H,26,27)(H,31,32).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 479.54 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10367832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).