4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid

C29H29FN4O4S2 — CID 146249117

About 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid

4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid (PubChem CID 146249117) has the molecular formula C29H29FN4O4S2 and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
• PubChem CID: 146249117
• Molecular Formula: C29H29FN4O4S2
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.16
• IUPAC Name: 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
• SMILES: Cc1ccc(-c2nc(-n3nc(C)c(-c4cccc(F)c4)c3C(=O)O)sc2SC(C)C)cc1C(=O)N1CCOCC1
• InChI: InChI=1S/C29H29FN4O4S2/c1-16(2)39-28-24(20-9-8-17(3)22(15-20)26(35)33-10-12-38-13-11-33)31-29(40-28)34-25(27(36)37)23(18(4)32-34)19-6-5-7-21(30)14-19/h5-9,14-16H,10-13H2,1-4H3,(H,36,37)
• InChIKey: SIUPCUWOTKRLPY-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?

The IUPAC name of 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid (CID 146249117) is 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?

The canonical SMILES for 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid is Cc1ccc(-c2nc(-n3nc(C)c(-c4cccc(F)c4)c3C(=O)O)sc2SC(C)C)cc1C(=O)N1CCOCC1.

What is the InChIKey of 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?

The InChIKey is SIUPCUWOTKRLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S2/c1-16(2)39-28-24(20-9-8-17(3)22(15-20)26(35)33-10-12-38-13-11-33)31-29(40-28)34-25(27(36)37)23(18(4)32-34)19-6-5-7-21(30)14-19/h5-9,14-16H,10-13H2,1-4H3,(H,36,37).

What are the key properties of 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?

4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 580.71 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 146249117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).