3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid

C24H26N4O5 — CID 10297636

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N4O5/c29-23(30)12-17(16-4-6-20-21(11-16)33-14-32-20)10-19-13-22(28-27-19)31-9-7-18-5-3-15-2-1-8-25-24(15)26-18/h3-6,11,13,17H,1-2,7-10,12,14H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyCTHYLBXDQVAGEJ-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.31
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid (PubChem CID 10297636) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid
PubChem CID10297636
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N4O5/c29-23(30)12-17(16-4-6-20-21(11-16)33-14-32-20)10-19-13-22(28-27-19)31-9-7-18-5-3-15-2-1-8-25-24(15)26-18/h3-6,11,13,17H,1-2,7-10,12,14H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyCTHYLBXDQVAGEJ-UHFFFAOYSA-N
XLogP3.31
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 9825687
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-(2-hydroxyethyl)-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10074467
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10096030
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10367832
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-(carboxymethyl)-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10368999
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10412117
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylthio)-1H-pyrazol-3-yl)butanoic acid
CID 10412890
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-benzyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10482416
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-phenyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10098382
3-(1,3-benzodioxol-5-yl)-4-(1-methyl-5-{2-[6-(methylamino)pyridin-2-yl]ethoxy}-1H-pyrazol-3-yl)butanoic acid
CID 10252576
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl)-1H-pyrazol-3-yl)butanoic acid
CID 10391689
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-butyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10436235

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid (CID 10297636) is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid?
The InChIKey is CTHYLBXDQVAGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c29-23(30)12-17(16-4-6-20-21(11-16)33-14-32-20)10-19-13-22(28-27-19)31-9-7-18-5-3-15-2-1-8-25-24(15)26-18/h3-6,11,13,17H,1-2,7-10,12,14H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid has a molecular weight of 450.50 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid is sourced from PubChem (CID 10297636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).