1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate

C23H21ClF3N5O2S — CID 142603633

About 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate

1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate (PubChem CID 142603633) has the molecular formula C23H21ClF3N5O2S and a molecular weight of 523.97 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate.

Molecular Properties

• Compound Name: 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate
• PubChem CID: 142603633
• Molecular Formula: C23H21ClF3N5O2S
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.11
• IUPAC Name: 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate
• SMILES: CC(=O)OCC1CC2=C(c3cnn(C(F)F)c3)CN=C(c3nccs3)N2C1.Fc1cccc(Cl)c1
• InChI: InChI=1S/C17H17F2N5O2S.C6H4ClF/c1-10(25)26-9-11-4-14-13(12-5-22-24(8-12)17(18)19)6-21-15(23(14)7-11)16-20-2-3-27-16;7-5-2-1-3-6(8)4-5/h2-3,5,8,11,17H,4,6-7,9H2,1H3;1-4H
• InChIKey: RDCWUVVLGDKMOL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 72.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate?

The IUPAC name of 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate (CID 142603633) is 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate.

What is the SMILES notation for 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate?

The canonical SMILES for 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate is CC(=O)OCC1CC2=C(c3cnn(C(F)F)c3)CN=C(c3nccs3)N2C1.Fc1cccc(Cl)c1.

What is the InChIKey of 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate?

The InChIKey is RDCWUVVLGDKMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O2S.C6H4ClF/c1-10(25)26-9-11-4-14-13(12-5-22-24(8-12)17(18)19)6-21-15(23(14)7-11)16-20-2-3-27-16;7-5-2-1-3-6(8)4-5/h2-3,5,8,11,17H,4,6-7,9H2,1H3;1-4H.

What are the key properties of 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate?

1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate has a molecular weight of 523.97 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-fluorobenzene;[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl acetate is sourced from PubChem (CID 142603633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).