2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid

C16H15N5O3 — CID 22120489

IUPAC2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid
SMILESCC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1C(=O)O
InChIInChI=1S/C16H15N5O3/c1-8(17)10-3-2-9(6-11(10)16(23)24)15(22)20-13-4-5-18-14-12(13)7-19-21-14/h2-8H,17H2,1H3,(H,23,24)(H2,18,19,20,21,22)
InChIKeyPZNXMOGSBPJKRW-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.93
Rot. Bonds4

About 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid

2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid (PubChem CID 22120489) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid
PubChem CID22120489
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid
SMILESCC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1C(=O)O
InChIInChI=1S/C16H15N5O3/c1-8(17)10-3-2-9(6-11(10)16(23)24)15(22)20-13-4-5-18-14-12(13)7-19-21-14/h2-8H,17H2,1H3,(H,23,24)(H2,18,19,20,21,22)
InChIKeyPZNXMOGSBPJKRW-UHFFFAOYSA-N
XLogP1.93
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid (CID 22120489) is 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid is CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1C(=O)O.
What is the InChIKey of 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid?
The InChIKey is PZNXMOGSBPJKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-8(17)10-3-2-9(6-11(10)16(23)24)15(22)20-13-4-5-18-14-12(13)7-19-21-14/h2-8H,17H2,1H3,(H,23,24)(H2,18,19,20,21,22).
What are the key properties of 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid?
2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid has a molecular weight of 325.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-(1H-pyrazolo[3,4-b]pyridin-4-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 22120489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).