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

C24H27N5O5 — CID 10096030

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2
InChIInChI=1S/C24H27N5O5/c1-29-22(32-9-6-17-3-4-19-24(27-17)26-8-7-25-19)13-18(28-29)10-16(12-23(30)31)15-2-5-20-21(11-15)34-14-33-20/h2-5,11,13,16,25H,6-10,12,14H2,1H3,(H,26,27)(H,30,31)
InChIKeyAHZHHMWUUGETMN-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.80
Rot. Bonds9

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

3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10096030) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[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-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10096030
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2
InChIInChI=1S/C24H27N5O5/c1-29-22(32-9-6-17-3-4-19-24(27-17)26-8-7-25-19)13-18(28-29)10-16(12-23(30)31)15-2-5-20-21(11-15)34-14-33-20/h2-5,11,13,16,25H,6-10,12,14H2,1H3,(H,26,27)(H,30,31)
InChIKeyAHZHHMWUUGETMN-UHFFFAOYSA-N
XLogP2.80
TPSA119.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 9825687
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CID 10072507
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CID 10367832
CID 10367832
CID 10368999
CID 10368999
CID 10412117
CID 10412117
CID 10412890
CID 10412890
CID 10482416
CID 10482416
CID 10098382
CID 10098382
CID 10252576
CID 10252576
CID 10391689
CID 10391689

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[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-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 10096030) is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[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-(1,2,3,4-tetrahydropyrido[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-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid is Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is AHZHHMWUUGETMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-29-22(32-9-6-17-3-4-19-24(27-17)26-8-7-25-19)13-18(28-29)10-16(12-23(30)31)15-2-5-20-21(11-15)34-14-33-20/h2-5,11,13,16,25H,6-10,12,14H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 465.51 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 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-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10096030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).