3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid

C22H25N3O7 — CID 128963333

IUPAC3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCOC(=O)c1cn(C(CC(=O)O)c2ccc(OCC(C)C)c(OC)c2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C22H25N3O7/c1-12(2)11-32-17-6-5-13(7-18(17)30-3)16(8-19(26)27)25-9-14-20(23-24-21(14)28)15(10-25)22(29)31-4/h5-7,9-10,12,16H,8,11H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyCMEICIKVGMDYRH-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.57
Rot. Bonds9

About 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid

3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 128963333) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID128963333
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCOC(=O)c1cn(C(CC(=O)O)c2ccc(OCC(C)C)c(OC)c2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C22H25N3O7/c1-12(2)11-32-17-6-5-13(7-18(17)30-3)16(8-19(26)27)25-9-14-20(23-24-21(14)28)15(10-25)22(29)31-4/h5-7,9-10,12,16H,8,11H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyCMEICIKVGMDYRH-UHFFFAOYSA-N
XLogP2.57
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid (CID 128963333) is 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid is COC(=O)c1cn(C(CC(=O)O)c2ccc(OCC(C)C)c(OC)c2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is CMEICIKVGMDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-12(2)11-32-17-6-5-13(7-18(17)30-3)16(8-19(26)27)25-9-14-20(23-24-21(14)28)15(10-25)22(29)31-4/h5-7,9-10,12,16H,8,11H2,1-4H3,(H,24,28)(H,26,27).
What are the key properties of 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?
3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 443.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 128963333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).