ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

C32H32FN5O4 — CID 46093413

About ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46093413) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
• PubChem CID: 46093413
• Molecular Formula: C32H32FN5O4
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.24
• IUPAC Name: ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc5c(c4)OCCN5C)CC3)cc2)n(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C32H32FN5O4/c1-3-41-32(40)27-21-29(38(34-27)26-11-7-24(33)8-12-26)22-4-9-25(10-5-22)36-14-16-37(17-15-36)31(39)23-6-13-28-30(20-23)42-19-18-35(28)2/h4-13,20-21H,3,14-19H2,1-2H3
• InChIKey: DFFSVEWLJXJUBJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 80.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46093413) is ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc5c(c4)OCCN5C)CC3)cc2)n(-c2ccc(F)cc2)n1.

What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?

The InChIKey is DFFSVEWLJXJUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-3-41-32(40)27-21-29(38(34-27)26-11-7-24(33)8-12-26)22-4-9-25(10-5-22)36-14-16-37(17-15-36)31(39)23-6-13-28-30(20-23)42-19-18-35(28)2/h4-13,20-21H,3,14-19H2,1-2H3.

What are the key properties of ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?

ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 569.64 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-fluorophenyl)-5-[4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46093413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).