4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C20H21BrN4OS — CID 56566728

About 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56566728) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• PubChem CID: 56566728
• Molecular Formula: C20H21BrN4OS
• Molecular Weight: 445.39 g/mol
• Exact Mass: 444.06
• IUPAC Name: 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• SMILES: CC(C)c1[nH]nc(C(=O)Nc2ccc(N3CCc4sccc4C3)cc2)c1Br
• InChI: InChI=1S/C20H21BrN4OS/c1-12(2)18-17(21)19(24-23-18)20(26)22-14-3-5-15(6-4-14)25-9-7-16-13(11-25)8-10-27-16/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: RIMMGZCQBIIKBR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.39
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56566728) is 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2ccc(N3CCc4sccc4C3)cc2)c1Br.

What is the InChIKey of 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

The InChIKey is RIMMGZCQBIIKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-12(2)18-17(21)19(24-23-18)20(26)22-14-3-5-15(6-4-14)25-9-7-16-13(11-25)8-10-27-16/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,22,26)(H,23,24).

What are the key properties of 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?

4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 445.39 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56566728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).