1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide

C21H22FN5OS — CID 94140701

About 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 94140701) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 94140701
• Molecular Formula: C21H22FN5OS
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.15
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC[C@@H](C)Cn3cccn3)cc12
• InChI: InChI=1S/C21H22FN5OS/c1-14(12-26-9-3-8-24-26)11-23-20(28)19-10-18-15(2)25-27(21(18)29-19)13-16-4-6-17(22)7-5-16/h3-10,14H,11-13H2,1-2H3,(H,23,28)/t14-/m1/s1
• InChIKey: JMBYUGSXNCRMNW-CQSZACIVSA-N
• XLogP: 3.86
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 94140701) is 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC[C@@H](C)Cn3cccn3)cc12.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is JMBYUGSXNCRMNW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-14(12-26-9-3-8-24-26)11-23-20(28)19-10-18-15(2)25-27(21(18)29-19)13-16-4-6-17(22)7-5-16/h3-10,14H,11-13H2,1-2H3,(H,23,28)/t14-/m1/s1.

What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide?

1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 94140701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).