3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine

C22H22FN5S — CID 86900477

About 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (PubChem CID 86900477) has the molecular formula C22H22FN5S and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
• PubChem CID: 86900477
• Molecular Formula: C22H22FN5S
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.16
• IUPAC Name: 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
• SMILES: CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)Cc1csc(-c2ccccn2)n1
• InChI: InChI=1S/C22H22FN5S/c1-28(14-19-15-29-22(25-19)20-6-2-3-11-24-20)12-4-5-18-13-21(27-26-18)16-7-9-17(23)10-8-16/h2-3,6-11,13,15H,4-5,12,14H2,1H3,(H,26,27)
• InChIKey: NSRZICIILZNSEV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?

The IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (CID 86900477) is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.

What is the SMILES notation for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?

The canonical SMILES for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)Cc1csc(-c2ccccn2)n1.

What is the InChIKey of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?

The InChIKey is NSRZICIILZNSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5S/c1-28(14-19-15-29-22(25-19)20-6-2-3-11-24-20)12-4-5-18-13-21(27-26-18)16-7-9-17(23)10-8-16/h2-3,6-11,13,15H,4-5,12,14H2,1H3,(H,26,27).

What are the key properties of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine has a molecular weight of 407.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 86900477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).