3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid

C23H26N4O5 — CID 10252576

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid
SMILESCNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIInChI=1S/C23H26N4O5/c1-24-21-5-3-4-17(25-21)8-9-30-22-13-18(26-27(22)2)10-16(12-23(28)29)15-6-7-19-20(11-15)32-14-31-19/h3-7,11,13,16H,8-10,12,14H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyVUDQMHAFTAQNOM-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.01
Rot. Bonds10

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

3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10252576) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10252576
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid
SMILESCNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIInChI=1S/C23H26N4O5/c1-24-21-5-3-4-17(25-21)8-9-30-22-13-18(26-27(22)2)10-16(12-23(28)29)15-6-7-19-20(11-15)32-14-31-19/h3-7,11,13,16H,8-10,12,14H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyVUDQMHAFTAQNOM-UHFFFAOYSA-N
XLogP3.01
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid (CID 10252576) is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid is CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is VUDQMHAFTAQNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-24-21-5-3-4-17(25-21)8-9-30-22-13-18(26-27(22)2)10-16(12-23(28)29)15-6-7-19-20(11-15)32-14-31-19/h3-7,11,13,16H,8-10,12,14H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 438.48 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10252576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).