methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C22H20ClF3N4O4 — CID 71685534

About methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 71685534) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
• PubChem CID: 71685534
• Molecular Formula: C22H20ClF3N4O4
• Molecular Weight: 496.87 g/mol
• Exact Mass: 496.11
• IUPAC Name: methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(CC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)[nH]c(C(C)=O)c1C
• InChI: InChI=1S/C22H20ClF3N4O4/c1-10-7-17(30(29-10)16-8-13(22(24,25)26)5-6-14(16)23)28-18(32)9-15-19(21(33)34-4)11(2)20(27-15)12(3)31/h5-8,27H,9H2,1-4H3,(H,28,32)
• InChIKey: NRFKRJRPBNUVCN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 71685534) is methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)[nH]c(C(C)=O)c1C.

What is the InChIKey of methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?

The InChIKey is NRFKRJRPBNUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c1-10-7-17(30(29-10)16-8-13(22(24,25)26)5-6-14(16)23)28-18(32)9-15-19(21(33)34-4)11(2)20(27-15)12(3)31/h5-8,27H,9H2,1-4H3,(H,28,32).

What are the key properties of methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?

methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 496.87 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71685534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).