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

C25H28N4O4S — CID 10412890

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C25H28N4O4S/c1-29-23(34-10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)33-15-32-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)
InChIKeyGARROJJZLJSGSW-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.04
Rot. Bonds9

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

3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid (PubChem CID 10412890) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid
PubChem CID10412890
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C25H28N4O4S/c1-29-23(34-10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)33-15-32-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)
InChIKeyGARROJJZLJSGSW-UHFFFAOYSA-N
XLogP4.04
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.04
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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid (CID 10412890) is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid is Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid?
The InChIKey is GARROJJZLJSGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-29-23(34-10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)33-15-32-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid has a molecular weight of 480.59 g/mol, XLogP of 4.04, 9 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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10412890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).