2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one

C23H12Cl2F6N6O2 — CID 59173028

About 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one

2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one (PubChem CID 59173028) has the molecular formula C23H12Cl2F6N6O2 and a molecular weight of 589.28 g/mol. Its IUPAC name is 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
• PubChem CID: 59173028
• Molecular Formula: C23H12Cl2F6N6O2
• Molecular Weight: 589.28 g/mol
• Exact Mass: 588.03
• IUPAC Name: 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
• SMILES: Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nc(C(F)(F)F)cc4C(F)(F)F)nn3-c3ncccc3Cl)nc12
• InChI: InChI=1S/C23H12Cl2F6N6O2/c1-10-5-11(24)6-13-18(10)33-20(39-21(13)38)15-7-12(34-37(15)19-14(25)3-2-4-32-19)9-36-17(23(29,30)31)8-16(35-36)22(26,27)28/h2-8H,9H2,1H3
• InChIKey: UZORKFFDKSEHCM-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 91.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.28
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?

The IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one (CID 59173028) is 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one.

What is the SMILES notation for 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?

The canonical SMILES for 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nc(C(F)(F)F)cc4C(F)(F)F)nn3-c3ncccc3Cl)nc12.

What is the InChIKey of 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?

The InChIKey is UZORKFFDKSEHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2F6N6O2/c1-10-5-11(24)6-13-18(10)33-20(39-21(13)38)15-7-12(34-37(15)19-14(25)3-2-4-32-19)9-36-17(23(29,30)31)8-16(35-36)22(26,27)28/h2-8H,9H2,1H3.

What are the key properties of 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?

2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 589.28 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 59173028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).