N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C23H21N7OS — CID 74723934

IUPACN-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILES[H]/N=C(\C)C(C#N)c1csc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)n1
InChIInChI=1S/C23H21N7OS/c1-13(2)30-21-18(11-26-30)16(9-19(27-21)15-7-5-4-6-8-15)22(31)29-23-28-20(12-32-23)17(10-24)14(3)25/h4-9,11-13,17,25H,1-3H3,(H,28,29,31)/b25-14+
InChIKeyMKXUTDYMFRLIAG-AFUMVMLFSA-N
MW443.54 g/mol
LogP5.03
Rot. Bonds6

About N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 74723934) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID74723934
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC NameN-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILES[H]/N=C(\C)C(C#N)c1csc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)n1
InChIInChI=1S/C23H21N7OS/c1-13(2)30-21-18(11-26-30)16(9-19(27-21)15-7-5-4-6-8-15)22(31)29-23-28-20(12-32-23)17(10-24)14(3)25/h4-9,11-13,17,25H,1-3H3,(H,28,29,31)/b25-14+
InChIKeyMKXUTDYMFRLIAG-AFUMVMLFSA-N
XLogP5.03
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 74723934) is N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is [H]/N=C(\C)C(C#N)c1csc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)n1.
What is the InChIKey of N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is MKXUTDYMFRLIAG-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-13(2)30-21-18(11-26-30)16(9-19(27-21)15-7-5-4-6-8-15)22(31)29-23-28-20(12-32-23)17(10-24)14(3)25/h4-9,11-13,17,25H,1-3H3,(H,28,29,31)/b25-14+.
What are the key properties of N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyano-2-iminopropyl)-1,3-thiazol-2-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 74723934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).