1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C42H36Cl4F6N10O6 — CID 158443797

About 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 158443797) has the molecular formula C42H36Cl4F6N10O6 and a molecular weight of 1032.61 g/mol. Its IUPAC name is 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 158443797
• Molecular Formula: C42H36Cl4F6N10O6
• Molecular Weight: 1032.61 g/mol
• Exact Mass: 1030.15
• IUPAC Name: 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CC(O)CN.Cc1cc(Cl)cc(C(=O)NCC(C)O)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
• InChI: InChI=1S/C21H18Cl2F3N5O3.C18H9Cl2F3N4O2.C3H9NO/c1-10-6-12(22)7-13(19(33)28-9-11(2)32)17(10)29-20(34)15-8-16(21(24,25)26)30-31(15)18-14(23)4-3-5-27-18;1-8-5-9(19)6-10-14(8)25-16(29-17(10)28)12-7-13(18(21,22)23)26-27(12)15-11(20)3-2-4-24-15;1-3(5)2-4/h3-8,11,32H,9H2,1-2H3,(H,28,33)(H,29,34);2-7H,1H3;3,5H,2,4H2,1H3
• InChIKey: HDDHCRZBSBIXAB-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 229.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.61
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 158443797) is 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(O)CN.Cc1cc(Cl)cc(C(=O)NCC(C)O)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12.

What is the InChIKey of 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is HDDHCRZBSBIXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O3.C18H9Cl2F3N4O2.C3H9NO/c1-10-6-12(22)7-13(19(33)28-9-11(2)32)17(10)29-20(34)15-8-16(21(24,25)26)30-31(15)18-14(23)4-3-5-27-18;1-8-5-9(19)6-10-14(8)25-16(29-17(10)28)12-7-13(18(21,22)23)26-27(12)15-11(20)3-2-4-24-15;1-3(5)2-4/h3-8,11,32H,9H2,1-2H3,(H,28,33)(H,29,34);2-7H,1H3;3,5H,2,4H2,1H3.

What are the key properties of 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 1032.61 g/mol, XLogP of 8.66, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropan-2-ol;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-(2-hydroxypropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 158443797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).