4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide

C29H25ClN8O — CID 67501777

IUPAC4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-n3cnc(-c4cnn(Cc5ccccc5)c4)c3)c12
InChIInChI=1S/C29H25ClN8O/c1-18(2)27-26-25(10-11-32-29(26)38(35-27)24-9-8-20(28(31)39)12-22(24)30)36-16-23(33-17-36)21-13-34-37(15-21)14-19-6-4-3-5-7-19/h3-13,15-18H,14H2,1-2H3,(H2,31,39)
InChIKeyZTRSDJCEUGGDNI-UHFFFAOYSA-N
MW537.03 g/mol
LogP5.39
Rot. Bonds7

About 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide

4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide (PubChem CID 67501777) has the molecular formula C29H25ClN8O and a molecular weight of 537.03 g/mol. Its IUPAC name is 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide
PubChem CID67501777
Molecular FormulaC29H25ClN8O
Molecular Weight537.03 g/mol
Exact Mass536.18
IUPAC Name4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-n3cnc(-c4cnn(Cc5ccccc5)c4)c3)c12
InChIInChI=1S/C29H25ClN8O/c1-18(2)27-26-25(10-11-32-29(26)38(35-27)24-9-8-20(28(31)39)12-22(24)30)36-16-23(33-17-36)21-13-34-37(15-21)14-19-6-4-3-5-7-19/h3-13,15-18H,14H2,1-2H3,(H2,31,39)
InChIKeyZTRSDJCEUGGDNI-UHFFFAOYSA-N
XLogP5.39
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.03
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide?
The IUPAC name of 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide (CID 67501777) is 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide.
What is the SMILES notation for 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide?
The canonical SMILES for 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide is CC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-n3cnc(-c4cnn(Cc5ccccc5)c4)c3)c12.
What is the InChIKey of 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide?
The InChIKey is ZTRSDJCEUGGDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN8O/c1-18(2)27-26-25(10-11-32-29(26)38(35-27)24-9-8-20(28(31)39)12-22(24)30)36-16-23(33-17-36)21-13-34-37(15-21)14-19-6-4-3-5-7-19/h3-13,15-18H,14H2,1-2H3,(H2,31,39).
What are the key properties of 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide?
4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide has a molecular weight of 537.03 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-benzylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-chlorobenzamide is sourced from PubChem (CID 67501777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).