1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid

C18H13N5O3 — CID 69480515

IUPAC1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid
SMILESNC(=O)c1ccc(-n2cc(C(=O)O)cc2-c2[nH]nc3ncccc23)cc1
InChIInChI=1S/C18H13N5O3/c19-16(24)10-3-5-12(6-4-10)23-9-11(18(25)26)8-14(23)15-13-2-1-7-20-17(13)22-21-15/h1-9H,(H2,19,24)(H,25,26)(H,20,21,22)
InChIKeyIBZZKTDESVSXHZ-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid

1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid (PubChem CID 69480515) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid
PubChem CID69480515
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid
SMILESNC(=O)c1ccc(-n2cc(C(=O)O)cc2-c2[nH]nc3ncccc23)cc1
InChIInChI=1S/C18H13N5O3/c19-16(24)10-3-5-12(6-4-10)23-9-11(18(25)26)8-14(23)15-13-2-1-7-20-17(13)22-21-15/h1-9H,(H2,19,24)(H,25,26)(H,20,21,22)
InChIKeyIBZZKTDESVSXHZ-UHFFFAOYSA-N
XLogP2.21
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid (CID 69480515) is 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid is NC(=O)c1ccc(-n2cc(C(=O)O)cc2-c2[nH]nc3ncccc23)cc1.
What is the InChIKey of 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid?
The InChIKey is IBZZKTDESVSXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c19-16(24)10-3-5-12(6-4-10)23-9-11(18(25)26)8-14(23)15-13-2-1-7-20-17(13)22-21-15/h1-9H,(H2,19,24)(H,25,26)(H,20,21,22).
What are the key properties of 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid?
1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoylphenyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 69480515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).