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

C23H21ClN8O — CID 67501728

IUPAC3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
InChIInChI=1S/C23H21ClN8O/c1-13(2)21-20-19(31-11-17(27-12-31)15-9-28-30(3)10-15)6-7-26-23(20)32(29-21)18-5-4-14(22(25)33)8-16(18)24/h4-13H,1-3H3,(H2,25,33)
InChIKeyYZONWCSCFZOUKN-UHFFFAOYSA-N
MW460.93 g/mol
LogP3.88
Rot. Bonds5

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

3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67501728) has the molecular formula C23H21ClN8O and a molecular weight of 460.93 g/mol. Its IUPAC name is 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67501728
Molecular FormulaC23H21ClN8O
Molecular Weight460.93 g/mol
Exact Mass460.15
IUPAC Name3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
InChIInChI=1S/C23H21ClN8O/c1-13(2)21-20-19(31-11-17(27-12-31)15-9-28-30(3)10-15)6-7-26-23(20)32(29-21)18-5-4-14(22(25)33)8-16(18)24/h4-13H,1-3H3,(H2,25,33)
InChIKeyYZONWCSCFZOUKN-UHFFFAOYSA-N
XLogP3.88
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67501728) is 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is CC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12.
What is the InChIKey of 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is YZONWCSCFZOUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O/c1-13(2)21-20-19(31-11-17(27-12-31)15-9-28-30(3)10-15)6-7-26-23(20)32(29-21)18-5-4-14(22(25)33)8-16(18)24/h4-13H,1-3H3,(H2,25,33).
What are the key properties of 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 460.93 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67501728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).