3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid

C18H20N4O2 — CID 166253825

IUPAC3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid
SMILESCc1cccc(C(CC(=O)O)NCc2cnc3c(cnn3C)c2)c1
InChIInChI=1S/C18H20N4O2/c1-12-4-3-5-14(6-12)16(8-17(23)24)19-9-13-7-15-11-21-22(2)18(15)20-10-13/h3-7,10-11,16,19H,8-9H2,1-2H3,(H,23,24)
InChIKeyGFADUJREUSORDV-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.58
Rot. Bonds6

About 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid

3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid (PubChem CID 166253825) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid
PubChem CID166253825
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid
SMILESCc1cccc(C(CC(=O)O)NCc2cnc3c(cnn3C)c2)c1
InChIInChI=1S/C18H20N4O2/c1-12-4-3-5-14(6-12)16(8-17(23)24)19-9-13-7-15-11-21-22(2)18(15)20-10-13/h3-7,10-11,16,19H,8-9H2,1-2H3,(H,23,24)
InChIKeyGFADUJREUSORDV-UHFFFAOYSA-N
XLogP2.58
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid (CID 166253825) is 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid is Cc1cccc(C(CC(=O)O)NCc2cnc3c(cnn3C)c2)c1.
What is the InChIKey of 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid?
The InChIKey is GFADUJREUSORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-4-3-5-14(6-12)16(8-17(23)24)19-9-13-7-15-11-21-22(2)18(15)20-10-13/h3-7,10-11,16,19H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid?
3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 166253825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).