4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C21H20Cl2N6O2 — CID 122442710

IUPAC4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOCCn1ccnc1Cn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(Cl)cc3)cnc21
InChIInChI=1S/C21H20Cl2N6O2/c1-13-18-19(23)16(21(30)26-15-5-3-14(22)4-6-15)11-25-20(18)29(27-13)12-17-24-7-8-28(17)9-10-31-2/h3-8,11H,9-10,12H2,1-2H3,(H,26,30)
InChIKeySMKSBUYUNKNVLE-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.19
Rot. Bonds7

About 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442710) has the molecular formula C21H20Cl2N6O2 and a molecular weight of 459.34 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442710
Molecular FormulaC21H20Cl2N6O2
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Name4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOCCn1ccnc1Cn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(Cl)cc3)cnc21
InChIInChI=1S/C21H20Cl2N6O2/c1-13-18-19(23)16(21(30)26-15-5-3-14(22)4-6-15)11-25-20(18)29(27-13)12-17-24-7-8-28(17)9-10-31-2/h3-8,11H,9-10,12H2,1-2H3,(H,26,30)
InChIKeySMKSBUYUNKNVLE-UHFFFAOYSA-N
XLogP4.19
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442710) is 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is COCCn1ccnc1Cn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(Cl)cc3)cnc21.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is SMKSBUYUNKNVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6O2/c1-13-18-19(23)16(21(30)26-15-5-3-14(22)4-6-15)11-25-20(18)29(27-13)12-17-24-7-8-28(17)9-10-31-2/h3-8,11H,9-10,12H2,1-2H3,(H,26,30).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 459.34 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).