5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline

C13H11ClN4 — CID 90667364

IUPAC5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline
SMILESCc1[nH]nc2ncc(-c3ccc(Cl)cc3N)cc12
InChIInChI=1S/C13H11ClN4/c1-7-11-4-8(6-16-13(11)18-17-7)10-3-2-9(14)5-12(10)15/h2-6H,15H2,1H3,(H,16,17,18)
InChIKeyISWSJTHTVRIHQN-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.17
Rot. Bonds1

About 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline

5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline (PubChem CID 90667364) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline
PubChem CID90667364
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline
SMILESCc1[nH]nc2ncc(-c3ccc(Cl)cc3N)cc12
InChIInChI=1S/C13H11ClN4/c1-7-11-4-8(6-16-13(11)18-17-7)10-3-2-9(14)5-12(10)15/h2-6H,15H2,1H3,(H,16,17,18)
InChIKeyISWSJTHTVRIHQN-UHFFFAOYSA-N
XLogP3.17
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline?
The IUPAC name of 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline (CID 90667364) is 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline.
What is the SMILES notation for 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline?
The canonical SMILES for 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline is Cc1[nH]nc2ncc(-c3ccc(Cl)cc3N)cc12.
What is the InChIKey of 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline?
The InChIKey is ISWSJTHTVRIHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-7-11-4-8(6-16-13(11)18-17-7)10-3-2-9(14)5-12(10)15/h2-6H,15H2,1H3,(H,16,17,18).
What are the key properties of 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline?
5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline has a molecular weight of 258.71 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)aniline is sourced from PubChem (CID 90667364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).