4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C18H18BrFN4OS — CID 56564681

About 4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56564681) has the molecular formula C18H18BrFN4OS and a molecular weight of 437.34 g/mol. Its IUPAC name is 4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• PubChem CID: 56564681
• Molecular Formula: C18H18BrFN4OS
• Molecular Weight: 437.34 g/mol
• Exact Mass: 436.04
• IUPAC Name: 4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
• SMILES: Cc1nc(NC(=O)c2n[nH]c(C(C)C)c2Br)sc1Cc1ccccc1F
• InChI: InChI=1S/C18H18BrFN4OS/c1-9(2)15-14(19)16(24-23-15)17(25)22-18-21-10(3)13(26-18)8-11-6-4-5-7-12(11)20/h4-7,9H,8H2,1-3H3,(H,23,24)(H,21,22,25)
• InChIKey: YRGGHFFEYNOZMD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.34
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56564681) is 4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

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

The canonical SMILES for 4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is Cc1nc(NC(=O)c2n[nH]c(C(C)C)c2Br)sc1Cc1ccccc1F.

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

The InChIKey is YRGGHFFEYNOZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4OS/c1-9(2)15-14(19)16(24-23-15)17(25)22-18-21-10(3)13(26-18)8-11-6-4-5-7-12(11)20/h4-7,9H,8H2,1-3H3,(H,23,24)(H,21,22,25).

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

4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 437.34 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56564681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).