2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C21H23F3N6O3S — CID 166291547

About 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166291547) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166291547
• Molecular Formula: C21H23F3N6O3S
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.15
• IUPAC Name: 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(Sc2nccn2C)ccc1NC(=O)c1c(CN)nn2c1CCC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H22N6OS.C2HF3O2/c1-12-10-13(27-19-21-7-9-24(19)2)5-6-14(12)22-18(26)17-15(11-20)23-25-8-3-4-16(17)25;3-2(4,5)1(6)7/h5-7,9-10H,3-4,8,11,20H2,1-2H3,(H,22,26);(H,6,7)
• InChIKey: HWWANDMPLPFSFG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 128.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166291547) is 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(Sc2nccn2C)ccc1NC(=O)c1c(CN)nn2c1CCC2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HWWANDMPLPFSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS.C2HF3O2/c1-12-10-13(27-19-21-7-9-24(19)2)5-6-14(12)22-18(26)17-15(11-20)23-25-8-3-4-16(17)25;3-2(4,5)1(6)7/h5-7,9-10H,3-4,8,11,20H2,1-2H3,(H,22,26);(H,6,7).

What are the key properties of 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-N-[2-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166291547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).