methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate

C29H23F3N4O6S — CID 122586010

About methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate

methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate (PubChem CID 122586010) has the molecular formula C29H23F3N4O6S and a molecular weight of 612.59 g/mol. Its IUPAC name is methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate
• PubChem CID: 122586010
• Molecular Formula: C29H23F3N4O6S
• Molecular Weight: 612.59 g/mol
• Exact Mass: 612.13
• IUPAC Name: methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate
• SMILES: COC(=O)Nc1ccn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2oc(C)nc2-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C29H23F3N4O6S/c1-17-33-26(18-7-10-21(11-8-18)42-29(30,31)32)27(41-17)23-16-20(19-5-4-6-22(15-19)43(3,38)39)9-12-24(23)36-14-13-25(35-36)34-28(37)40-2/h4-16H,1-3H3,(H,34,35,37)
• InChIKey: NFRZNGVWEBJEIP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 125.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate?

The IUPAC name of methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate (CID 122586010) is methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate.

What is the SMILES notation for methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate?

The canonical SMILES for methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate is COC(=O)Nc1ccn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2oc(C)nc2-c2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate?

The InChIKey is NFRZNGVWEBJEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O6S/c1-17-33-26(18-7-10-21(11-8-18)42-29(30,31)32)27(41-17)23-16-20(19-5-4-6-22(15-19)43(3,38)39)9-12-24(23)36-14-13-25(35-36)34-28(37)40-2/h4-16H,1-3H3,(H,34,35,37).

What are the key properties of methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate?

methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate has a molecular weight of 612.59 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4-(3-methylsulfonylphenyl)-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 122586010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).