3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine

C48H34Cl4F12N14O4 — CID 158704936

About 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine

3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine (PubChem CID 158704936) has the molecular formula C48H34Cl4F12N14O4 and a molecular weight of 1240.68 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine
• PubChem CID: 158704936
• Molecular Formula: C48H34Cl4F12N14O4
• Molecular Weight: 1240.68 g/mol
• Exact Mass: 1238.14
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine
• SMILES: CN.CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nc(C(F)(F)F)cc4C(F)(F)F)nn3-c3ncccc3Cl)nc12
• InChI: InChI=1S/C24H17Cl2F6N7O2.C23H12Cl2F6N6O2.CH5N/c1-11-6-12(25)7-14(21(40)33-2)19(11)35-22(41)16-8-13(36-39(16)20-15(26)4-3-5-34-20)10-38-18(24(30,31)32)9-17(37-38)23(27,28)29;1-10-5-11(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;1-2/h3-9H,10H2,1-2H3,(H,33,40)(H,35,41);2-8H,9H2,1H3;2H2,1H3
• InChIKey: IHZONEISPVLNEP-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 224.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.68
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine (CID 158704936) is 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine.

What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine?

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine is CN.CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nc(C(F)(F)F)cc4C(F)(F)F)nn3-c3ncccc3Cl)nc12.

What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine?

The InChIKey is IHZONEISPVLNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F6N7O2.C23H12Cl2F6N6O2.CH5N/c1-11-6-12(25)7-14(21(40)33-2)19(11)35-22(41)16-8-13(36-39(16)20-15(26)4-3-5-34-20)10-38-18(24(30,31)32)9-17(37-38)23(27,28)29;1-10-5-11(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;1-2/h3-9H,10H2,1-2H3,(H,33,40)(H,35,41);2-8H,9H2,1H3;2H2,1H3.

What are the key properties of 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine?

3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine has a molecular weight of 1240.68 g/mol, XLogP of 11.69, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;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;methanamine is sourced from PubChem (CID 158704936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).