2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

C16H16ClN5O — CID 67502229

IUPAC2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(N)c2)c2nccc(Cl)c12
InChIInChI=1S/C16H16ClN5O/c1-8(2)14-13-11(17)5-6-20-16(13)22(21-14)9-3-4-10(15(19)23)12(18)7-9/h3-8H,18H2,1-2H3,(H2,19,23)
InChIKeyDKVRERYZFKDQHK-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 67502229) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
PubChem CID67502229
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(N)c2)c2nccc(Cl)c12
InChIInChI=1S/C16H16ClN5O/c1-8(2)14-13-11(17)5-6-20-16(13)22(21-14)9-3-4-10(15(19)23)12(18)7-9/h3-8H,18H2,1-2H3,(H2,19,23)
InChIKeyDKVRERYZFKDQHK-UHFFFAOYSA-N
XLogP2.88
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 67502229) is 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(N)c2)c2nccc(Cl)c12.
What is the InChIKey of 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The InChIKey is DKVRERYZFKDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-8(2)14-13-11(17)5-6-20-16(13)22(21-14)9-3-4-10(15(19)23)12(18)7-9/h3-8H,18H2,1-2H3,(H2,19,23).
What are the key properties of 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 329.79 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloro-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67502229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).